US8778957, 95

ID: ALA3656891

Chembl Id: CHEMBL3656891

PubChem CID: 86766512

Max Phase: Preclinical

Molecular Formula: C35H35N5O2

Molecular Weight: 557.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(Cc2ccccc2)C(=O)NC2(CCCC2)CN1Cc1ccc2cc3c(cc2n1)C[C@]1(C3)C(=O)Nc2ncccc21

Standard InChI:  InChI=1S/C35H35N5O2/c1-33(18-23-8-3-2-4-9-23)31(41)39-34(13-5-6-14-34)22-40(33)21-27-12-11-24-16-25-19-35(20-26(25)17-29(24)37-27)28-10-7-15-36-30(28)38-32(35)42/h2-4,7-12,15-17H,5-6,13-14,18-22H2,1H3,(H,39,41)(H,36,38,42)/t33?,35-/m0/s1

Standard InChI Key:  UACVZJDYLGCPBW-XZEQTHJSSA-N

Alternative Forms

1. Parent:

   

   ALA3656891

   (3S)-2'-[(8-benzyl-8-methyl-7-oxo-6,9-diazaspiro[4.5]decan-9-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: 557.70

Molecular Weight (Monoisotopic): 557.2791

AlogP: 4.86

#Rotatable Bonds: 4

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: 11.71

CX Basic pKa: 7.74

CX LogP: 5.57

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.37

Np Likeness Score: 0.05

References

1.  (2014)  CGRP receptor antagonists, 

Source

Source(1):

• BindingDB Database