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Dasminapant

CAT: 0013-GTR19196435-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196435-01Size:1 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 Number1570231-89-8
PubChem CID73336238
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 FormulaC60H72N10O10S2
Molecular Weight1157.4
XLogP4.5
Topological Polar Surface Area273
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count82
Formal Charge0
Complexity2240
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
2D structure of Apg-1387
CAS: 1570231-89-8
CID: 73336238
Formula: C60H72N10O10S2
MW: 1157.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1157.4
XLogP34.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass1156.48743088
Monoisotopic Mass1156.48743088
Topological Polar Surface Area273 Ų
Heavy Atom Count82
Formal Charge0
Complexity2240
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-125593-01Dasminapant

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