PB038

CAT: 0931-T77884-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0931-T77884-01Size:5 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2851058-71-2

Target

Drug-Linker Conjugates for ADC

Related Pathways

Antibody-drug Conjugate/ADC Related

Bioactivity

PB038 is a drug-like molecule that incorporates a PEG (polyethylene glycol) unit and a cleavable linker conjugated to Exatecan [1].

Smiles

CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)CC3

Molecular Formula

C98H149FN12O36

Molecular Weight

2090.29

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

o[3',4':6,7]Indolizino[1,2-b]quinolin-1-yl)carbamate

CAS Number	2851058-71-2
PubChem CID	168265661
IUPAC Name	[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[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]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	C98H149FN12O36
Molecular Weight	2090.3
XLogP	-6.8
Topological Polar Surface Area	672
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	39
Rotatable Bond Count	79
Heavy Atom Count	147
Formal Charge	0
Complexity	4030

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)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(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/C98H149FN12O36/c1-5-98(133)68-52-74-86-66(54-111(74)94(129)67(68)60-146-95(98)130)84-70(20-19-65-62(4)69(99)53-73(105-86)83(65)84)107-97(132)147-59-63-15-17-64(18-16-63)103-91(126)72(13-11-25-102-96(100)131)106-93(128)85(61(2)3)108-92(127)71(104-80(119)14-7-6-10-26-110-81(120)21-22-82(110)121)12-8-9-24-101-79(118)23-28-134-30-32-136-34-36-138-38-40-140-42-44-142-46-48-144-50-51-145-49-47-143-45-43-141-41-39-139-37-35-137-33-31-135-29-27-109(55-75(114)87(122)89(124)77(116)57-112)56-76(115)88(123)90(125)78(117)58-113/h15-18,21-22,52-53,61,70-72,75-78,85,87-90,112-117,122-125,133H,5-14,19-20,23-51,54-60H2,1-4H3,(H,101,118)(H,103,126)(H,104,119)(H,106,128)(H,107,132)(H,108,127)(H3,100,102,131)/t70-,71-,72-,75-,76-,77+,78+,85-,87+,88+,89+,90+,98-/m0/s1

InChIKey

OTUJBZVAEYMCPZ-XMIVBUCPSA-N

Chemical Structure

2D Structure

CAS: 2851058-71-2

CID: 168265661

Formula: C98H149FN12O36

MW: 2090.3

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	2090.3
XLogP3	-6.8
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	39
Rotatable Bond Count	79
Exact Mass	2090.0215021
Monoisotopic Mass	2089.0181473
Topological Polar Surface Area	672 Å²
Heavy Atom Count	147
Formal Charge	0
Complexity	4030
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
BA2655-5	PB038

PB038

Chemical Information

Alternative Products

Popular Products