US8778957, 69

ID: ALA3656895

Chembl Id: CHEMBL3656895

PubChem CID: 86766516

Max Phase: Preclinical

Molecular Formula: C33H31N5O2

Molecular Weight: 529.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC2(CCCC2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1c1ccccc1

Standard InChI:  InChI=1S/C33H31N5O2/c39-30-28(21-7-2-1-3-8-21)38(20-32(37-30)12-4-5-13-32)19-25-11-10-22-15-23-17-33(18-24(23)16-27(22)35-25)26-9-6-14-34-29(26)36-31(33)40/h1-3,6-11,14-16,28H,4-5,12-13,17-20H2,(H,37,39)(H,34,36,40)/t28?,33-/m0/s1

Standard InChI Key:  NGBPZJBIUIHCHY-OVUYURIWSA-N

Alternative Forms

1. Parent:

   

   ALA3656895

   (3S)-2'-[(7-oxo-8-phenyl-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: 529.64

Molecular Weight (Monoisotopic): 529.2478

AlogP: 4.60

#Rotatable Bonds: 3

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: 11.70

CX Basic pKa: 6.62

CX LogP: 4.85

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: -0.13

References

1.  (2014)  CGRP receptor antagonists, 

Source

Source(1):

• BindingDB Database