N-((6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide

ID: ALA3974988

Chembl Id: CHEMBL3974988

PubChem CID: 69098100

Max Phase: Preclinical

Molecular Formula: C32H30F2N6O3

Molecular Weight: 584.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)c1cc2c(cn1)CC1(C2)C(=O)Nc2ncccc21

Standard InChI:  InChI=1S/C32H30F2N6O3/c1-31(2,43)25-15-37-28-23(9-8-17(16-40(25)28)20-5-3-7-22(33)26(20)34)38-29(41)24-11-18-12-32(13-19(18)14-36-24)21-6-4-10-35-27(21)39-30(32)42/h3-7,10-11,14-15,17,23,43H,8-9,12-13,16H2,1-2H3,(H,38,41)(H,35,39,42)/t17-,23-,32?/m1/s1

Standard InChI Key:  IDZRBQDLAOIEQP-MOFPZTFXSA-N

Alternative Forms

1. Parent:

   

   ALA3974988

   US9833448, Example 8 from US 2010/0179166

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: 584.63

Molecular Weight (Monoisotopic): 584.2347

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 122.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa: 5.18

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: -0.38

References

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

Source

Source(1):

• Patent Bioactivity Data