N-((3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridine]-5-carboxamide

ID: ALA3977466

Chembl Id: CHEMBL3977466

PubChem CID: 11621148

Max Phase: Preclinical

Molecular Formula: C32H32F2N4O4

Molecular Weight: 574.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)c2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1=O

Standard InChI:  InChI=1S/C32H32F2N4O4/c1-31(2,42)17-38-16-20(22-5-3-7-24(33)26(22)34)10-11-25(29(38)40)36-28(39)18-8-9-19-14-32(15-21(19)13-18)23-6-4-12-35-27(23)37-30(32)41/h3-9,12-13,20,25,42H,10-11,14-17H2,1-2H3,(H,36,39)(H,35,37,41)/t20-,25-,32?/m1/s1

Standard InChI Key:  WAZDMGGJAWEMTD-ZKUVRKPUSA-N

Alternative Forms

1. Parent:

   

   ALA3977466

   US10272077, Example 8 from US 2010/0179166

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: 574.63

Molecular Weight (Monoisotopic): 574.2392

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 111.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.75

CX Basic pKa: 3.78

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.43

Np Likeness Score: -0.45

References

1.  (2013)  Piperidinone carboxamide azaindane CGRP receptor antagonists, 

Source

Source(1):

• Patent Bioactivity Data