US8778957, 84

ID: ALA3656892

Chembl Id: CHEMBL3656892

PubChem CID: 86766513

Max Phase: Preclinical

Molecular Formula: C36H31N5O2

Molecular Weight: 565.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N[C@H](Cc2ccccc2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1c1ccccc1

Standard InChI:  InChI=1S/C36H31N5O2/c42-34-32(24-10-5-2-6-11-24)41(22-29(39-34)16-23-8-3-1-4-9-23)21-28-14-13-25-17-26-19-36(20-27(26)18-31(25)38-28)30-12-7-15-37-33(30)40-35(36)43/h1-15,17-18,29,32H,16,19-22H2,(H,39,42)(H,37,40,43)/t29-,32?,36+/m1/s1

Standard InChI Key:  VVPHOGJFQIHFKB-ZBCFSILBSA-N

Alternative Forms

1. Parent:

   

   ALA3656892

   (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

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: 565.68

Molecular Weight (Monoisotopic): 565.2478

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 87.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa: 6.23

CX LogP: 5.64

CX LogD: 5.62

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: -0.02

References

1.  (2014)  CGRP receptor antagonists, 

Source

Source(1):

• BindingDB Database