3-[6-[(2-Oxo-3-pyridazin-3-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)methylamino]pyridin-3-yl]benzonitrile

ID: ALA3637824

Chembl Id: CHEMBL3637824

PubChem CID: 44160203

Max Phase: Preclinical

Molecular Formula: C25H24N6O2

Molecular Weight: 440.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(-c2ccc(NC[C@H]3CC[C@]4(CC3)CN(c3cccnn3)C(=O)O4)nc2)c1

Standard InChI:  InChI=1S/C25H24N6O2/c26-14-19-3-1-4-20(13-19)21-6-7-22(28-16-21)27-15-18-8-10-25(11-9-18)17-31(24(32)33-25)23-5-2-12-29-30-23/h1-7,12-13,16,18H,8-11,15,17H2,(H,27,28)/t18-,25-

Standard InChI Key:  IUVPMHZRMHZWPW-YGFACIEFSA-N

Alternative Forms

1. Parent:

   

   ALA3637824

   3-[6-[(2-Oxo-3-pyridazin-3-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)methylamino]pyridin-3-yl]benzonitrile

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: 440.51

Molecular Weight (Monoisotopic): 440.1961

AlogP: 4.41

#Rotatable Bonds: 5

Polar Surface Area: 104.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.13

CX LogP: 3.42

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.12

References

1. Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., . GSK Tres Cantos Follow-up TB Screening Data.,  [10.6019/CHEMBL3637782]

Source

Source(1):

• GSK Tuberculosis Screening