US8778957, 114

ID: ALA3656900

Chembl Id: CHEMBL3656900

PubChem CID: 86766519

Max Phase: Preclinical

Molecular Formula: C32H28N4O3

Molecular Weight: 516.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC2(CCN(Cc3ccc4cc5c(cc4n3)CC3(C5)C(=O)Nc4ncccc43)CC2)Oc2ccccc21

Standard InChI:  InChI=1S/C32H28N4O3/c37-27-18-31(39-28-6-2-1-4-24(27)28)9-12-36(13-10-31)19-23-8-7-20-14-21-16-32(17-22(21)15-26(20)34-23)25-5-3-11-33-29(25)35-30(32)38/h1-8,11,14-15H,9-10,12-13,16-19H2,(H,33,35,38)

Standard InChI Key:  ZBVCNPULWSAJJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3656900

   1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-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: 516.60

Molecular Weight (Monoisotopic): 516.2161

AlogP: 4.62

#Rotatable Bonds: 2

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.75

CX Basic pKa: 7.26

CX LogP: 3.98

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -0.33

References

1.  (2014)  CGRP receptor antagonists, 

Source

Source(1):

• BindingDB Database