US8883771, 31

ID: ALA3699046

PubChem CID: 73335667

Max Phase: Preclinical

Molecular Formula: C54H70N12O8

Molecular Weight: 1015.23

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]5C[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]3C[C@@H]3c3ccccc3)N2C1=O

Standard InChI:  InChI=1S/C54H70N12O8/c1-31(55-3)47(67)61-43-29-63(25-23-37-19-21-45(65(37)51(43)71)49(69)59-41-27-39(41)33-11-7-5-8-12-33)53(73)57-35-15-17-36(18-16-35)58-54(74)64-26-24-38-20-22-46(50(70)60-42-28-40(42)34-13-9-6-10-14-34)66(38)52(72)44(30-64)62-48(68)32(2)56-4/h5-18,31-32,37-46,55-56H,19-30H2,1-4H3,(H,57,73)(H,58,74)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t31-,32-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  SMKPRIZPBZJBSP-SFONDFNDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3699046

   (5S,8S,10aR)-3-N-[4-[[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]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: 1015.23

Molecular Weight (Monoisotopic): 1014.5440

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