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

ID: ALA3924687

Chembl Id: CHEMBL3924687

PubChem CID: 69098085

Max Phase: Preclinical

Molecular Formula: C30H25F3N6O3

Molecular Weight: 574.56

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)Nc3ncc(C#N)cc32)C(=O)N1CC(F)(F)F

Standard InChI:  InChI=1S/C30H25F3N6O3/c1-16-21(18-5-3-2-4-6-18)9-23(27(41)39(16)15-30(31,32)33)37-26(40)20-8-19-10-29(11-24(19)35-14-20)22-7-17(12-34)13-36-25(22)38-28(29)42/h2-8,13-14,16,21,23H,9-11,15H2,1H3,(H,37,40)(H,36,38,42)/t16-,21-,23+,29+/m1/s1

Standard InChI Key:  XLAANMGBSWWGLO-OHPPIPJNSA-N

Alternative Forms

1. Parent:

   

   ALA3924687

   US9833448, Example 30

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: 574.56

Molecular Weight (Monoisotopic): 574.1940

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 128.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.69

CX Basic pKa: 2.85

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.49

Np Likeness Score: -0.57

References

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

Source

Source(1):

• Patent Bioactivity Data