Dasminapant

CAT: 0013-GTR19196435-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19196435-02Size:5 mg

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Description

APG-1387

CAS Number

1570231-89-8

Field of Research

Cell Biology

Smiles

C (NC (C1=CC=CC=C1) C2=CC=CC=C2) (=O) [C@H]3N4[C@] (CC3) (CCN (S (=O) (=O) C5=CC (S (=O) (=O) N6C[C@H] (NC ([C@@H] (NC) C) =O) C (=O) N7[C@@] (CC6) (CC[C@H]7C (NC (C8=CC=CC=C8) C9=CC=CC=C9) =O) [H]) =CC=C5) C[C@H] (NC ([C@@H] (NC) C) =O) C4=O) [H]

Molecular Formula

C60H72N10O10S2

Molecular Weight

1157.41

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Apg-1387

APG-1387 is under investigation in clinical trial NCT04568265 (A Clinical Study of APG-1387 in Combination With Entecavir in Patients With Chronic Hepatitis B).

CAS Number	1570231-89-8
PubChem CID	73336238
IUPAC Name	(5S,8S,10aR)-3-[3-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl]phenyl]sulfonyl-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
Molecular Formula	C60H72N10O10S2
Molecular Weight	1157.4
XLogP	4.5
Topological Polar Surface Area	273
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	18
Heavy Atom Count	82
Formal Charge	0
Complexity	2240

SMILES

C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C5=CC(=CC=C5)S(=O)(=O)N6CC[C@H]7CC[C@H](N7C(=O)[C@H](C6)NC(=O)[C@H](C)NC)C(=O)NC(C8=CC=CC=C8)C9=CC=CC=C9)NC

InChI

InChI=1S/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t39-,40-,45+,46+,49-,50-,51-,52-/m0/s1

InChIKey

AKLBERUGKZNEJY-RTEPGWBGSA-N

Chemical Structure

2D Structure

CAS: 1570231-89-8

CID: 73336238

Formula: C60H72N10O10S2

MW: 1157.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1157.4
XLogP3	4.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	18
Exact Mass	1156.48743088
Monoisotopic Mass	1156.48743088
Topological Polar Surface Area	273 Å²
Heavy Atom Count	82
Formal Charge	0
Complexity	2240
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
HY-125593-01	Dasminapant

Dasminapant

Chemical Information

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