PB089

CAT: 0931-T81536-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T81536-02Size:50 mg

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CAS Number

2892336-54-6

Target

Drug-Linker Conjugates for ADC

Related Pathways

Antibody-drug Conjugate/ADC Related

Bioactivity

PB089 is a drug-like molecule featuring a polyethylene glycol (PEG) unit and a cleavable linker connected to Exatecan [1].

Smiles

N(C(OCC1=CC=C(NC([C@@H](NC([C@@H](NC([C@@H](NC(CCCCCN2C(=O)C=CC2=O)=O)CCCCNC(CCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)=O)=O)C(C)C)=O)CCCNC(N)=O)=O)C=C1)=O)[C@@H]3C4=C5C(C=6N(C5)C(=O)C7=C(C6)[C@](CC)(O)C(=O)OC7)=NC=8C4=C(CC3)C(C)=C(F)C8

Molecular Formula

C90H133FN12O32

Molecular Weight

1914.08

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

CAS Number	2892336-54-6
PubChem CID	168679815
IUPAC Name	[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
Molecular Formula	C90H133FN12O32
Molecular Weight	1914.1
XLogP	-6.2
Topological Polar Surface Area	635
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	67
Heavy Atom Count	135
Formal Charge	0
Complexity	3790

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)NC(=O)CCCCCN8C(=O)C=CC8=O)O

InChI

InChI=1S/C90H133FN12O32/c1-5-90(125)60-44-66-78-58(46-103(66)86(121)59(60)52-134-87(90)122)76-62(20-19-57-54(4)61(91)45-65(97-78)75(57)76)99-89(124)135-51-55-15-17-56(18-16-55)95-83(118)64(13-11-25-94-88(92)123)98-85(120)77(53(2)3)100-84(119)63(96-72(111)14-7-6-10-26-102-73(112)21-22-74(102)113)12-8-9-24-93-71(110)23-28-126-30-32-128-34-36-130-38-40-132-42-43-133-41-39-131-37-35-129-33-31-127-29-27-101(47-67(106)79(114)81(116)69(108)49-104)48-68(107)80(115)82(117)70(109)50-105/h15-18,21-22,44-45,53,62-64,67-70,77,79-82,104-109,114-117,125H,5-14,19-20,23-43,46-52H2,1-4H3,(H,93,110)(H,95,118)(H,96,111)(H,98,120)(H,99,124)(H,100,119)(H3,92,94,123)/t62-,63-,64-,67-,68-,69+,70+,77-,79+,80+,81+,82+,90-/m0/s1

InChIKey

MDHOTIQWJWYSSB-LZQPNPEKSA-N

Chemical Structure

2D Structure

CAS: 2892336-54-6

CID: 168679815

Formula: C90H133FN12O32

MW: 1914.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1914.1
XLogP3	-6.2
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	67
Exact Mass	1912.9132883
Monoisotopic Mass	1912.9132883
Topological Polar Surface Area	635 Å²
Heavy Atom Count	135
Formal Charge	0
Complexity	3790
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
BA2689-1	PB089

PB089

Chemical Information

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