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

ID: ALA3921970

Chembl Id: CHEMBL3921970

PubChem CID: 69098086

Max Phase: Preclinical

Molecular Formula: C28H25F3N6O3

Molecular Weight: 550.54

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)Nc3ncncc32)C(=O)N1CC(F)(F)F

Standard InChI:  InChI=1S/C28H25F3N6O3/c1-15-19(16-5-3-2-4-6-16)8-21(25(39)37(15)13-28(29,30)31)35-24(38)18-7-17-9-27(10-22(17)33-11-18)20-12-32-14-34-23(20)36-26(27)40/h2-7,11-12,14-15,19,21H,8-10,13H2,1H3,(H,35,38)(H,32,34,36,40)/t15-,19-,21+,27+/m1/s1

Standard InChI Key:  XWGGMGIJGQPTMR-GYZUUGQHSA-N

Alternative Forms

1. Parent:

   

   ALA3921970

   US9833448, Example 31

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: 550.54

Molecular Weight (Monoisotopic): 550.1940

AlogP: 2.93

#Rotatable Bonds: 4

Polar Surface Area: 117.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.58

CX Basic pKa: 3.19

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.52

Np Likeness Score: -0.46

References

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

Source

Source(1):

• Patent Bioactivity Data