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

ID: ALA3938378

Chembl Id: CHEMBL3938378

PubChem CID: 11613250

Max Phase: Preclinical

Molecular Formula: C29H26F2N4O3

Molecular Weight: 516.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H26F2N4O3/c1-35-15-18(20-4-2-6-22(30)24(20)31)9-10-23(27(35)37)33-26(36)16-7-8-17-13-29(14-19(17)12-16)21-5-3-11-32-25(21)34-28(29)38/h2-8,11-12,18,23H,9-10,13-15H2,1H3,(H,33,36)(H,32,34,38)/t18-,23-,29?/m1/s1

Standard InChI Key:  BZPVIHOWUYCVHT-HZWJCNPPSA-N

Alternative Forms

1. Parent:

   

   ALA3938378

   US10272077, Example 8 from U.S. Pat. No. 7,390,798

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: 516.55

Molecular Weight (Monoisotopic): 516.1973

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 91.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.75

CX Basic pKa: 3.78

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.56

Np Likeness Score: -0.40

References

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

Source

Source(1):

• Patent Bioactivity Data