(S)-N-((3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-((1-(trifluoromethyl)cyclopropyl)methyl)piperidin-3-yl)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide

ID: ALA3971313

Chembl Id: CHEMBL3971313

PubChem CID: 134154093

Max Phase: Preclinical

Molecular Formula: C32H30F3N5O3

Molecular Weight: 589.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC1(C(F)(F)F)CC1

Standard InChI:  InChI=1S/C32H30F3N5O3/c1-18-22(19-6-3-2-4-7-19)13-24(28(42)40(18)17-30(9-10-30)32(33,34)35)38-27(41)21-12-20-14-31(15-25(20)37-16-21)23-8-5-11-36-26(23)39-29(31)43/h2-8,11-12,16,18,22,24H,9-10,13-15,17H2,1H3,(H,38,41)(H,36,39,43)/t18-,22-,24+,31+/m1/s1

Standard InChI Key:  GQEUXVCWAIGMFG-DLLPPRPDSA-N

Alternative Forms

1. Parent:

   

   ALA3971313

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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: 589.62

Molecular Weight (Monoisotopic): 589.2301

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa: 3.83

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.46

Np Likeness Score: -0.19

References

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

Source

Source(1):

• Patent Bioactivity Data