(S)-N-((3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide

ID: ALA3968568

Chembl Id: CHEMBL3968568

PubChem CID: 87055366

Max Phase: Preclinical

Molecular Formula: C31H29F2N5O3

Molecular Weight: 557.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1C[C@@H](c2cccc(F)c2F)CN(CC2CCC2)C1=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21

Standard InChI:  InChI=1S/C31H29F2N5O3/c32-23-8-2-6-21(26(23)33)20-11-24(29(40)38(16-20)15-17-4-1-5-17)36-28(39)19-10-18-12-31(13-25(18)35-14-19)22-7-3-9-34-27(22)37-30(31)41/h2-3,6-10,14,17,20,24H,1,4-5,11-13,15-16H2,(H,36,39)(H,34,37,41)/t20-,24+,31+/m1/s1

Standard InChI Key:  SUKIQFSJOWYYTQ-XMBZSLMXSA-N

Alternative Forms

1. Parent:

   

   ALA3968568

   US9833448, Example 17

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: 557.60

Molecular Weight (Monoisotopic): 557.2238

AlogP: 3.66

#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: 3.21

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.50

Np Likeness Score: -0.67

References

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

Source

Source(1):

• Patent Bioactivity Data