US8883771, 32

ID: ALA3699047

PubChem CID: 73335851

Max Phase: Preclinical

Molecular Formula: C58H78N12O8

Molecular Weight: 1071.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5CCC[C@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCC[C@H]3c3ccccc3)N2C1=O

Standard InChI:  InChI=1S/C58H78N12O8/c1-35(59-3)51(71)65-47-33-67(31-29-41-25-27-49(69(41)55(47)75)53(73)63-45-19-11-17-43(45)37-13-7-5-8-14-37)57(77)61-39-21-23-40(24-22-39)62-58(78)68-32-30-42-26-28-50(70(42)56(76)48(34-68)66-52(72)36(2)60-4)54(74)64-46-20-12-18-44(46)38-15-9-6-10-16-38/h5-10,13-16,21-24,35-36,41-50,59-60H,11-12,17-20,25-34H2,1-4H3,(H,61,77)(H,62,78)(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t35-,36-,41+,42+,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1

Standard InChI Key:  SSNMDNUWTAQTOZ-IIQGIZJYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3699047

   (5S,8S,10aR)-3-N-[4-[[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1071.34

Molecular Weight (Monoisotopic): 1070.6066

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1.  (2014)  Bivalent inhibitors of IAP proteins and therapeutic methods using the same, 

Source

Source(1):

• BindingDB Database