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

ID: ALA3914484

Chembl Id: CHEMBL3914484

PubChem CID: 87560809

Max Phase: Preclinical

Molecular Formula: C29H25Cl2F6N5O3

Molecular Weight: 603.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@H](c2cc(F)cc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F.Cl.Cl

Standard InChI:  InChI=1S/C29H23F6N5O3.2ClH/c1-13-17(18-6-16(30)7-20(31)23(18)32)8-21(26(42)40(13)12-29(33,34)35)38-25(41)15-5-14-9-28(10-22(14)37-11-15)19-3-2-4-36-24(19)39-27(28)43;;/h2-7,11,13,17,21H,8-10,12H2,1H3,(H,38,41)(H,36,39,43);2*1H/t13-,17-,21+,28+;;/m1../s1

Standard InChI Key:  LHZWVMMFJDNKIN-ZQUFEUGXSA-N

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: 603.52

Molecular Weight (Monoisotopic): 603.1705

AlogP: 3.95

#Rotatable Bonds: 4

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: 3.78

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.35

Np Likeness Score: -0.69

References

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

Source

Source(1):

• Patent Bioactivity Data