ID: ALA3637801

Chembl Id: CHEMBL3637801

PubChem CID: 122196533

Max Phase: Preclinical

Molecular Formula: C18H18FN7

Molecular Weight: 351.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2cnn(Cc3ccccc3F)c2)c2nn(C)c(C)c2n1

Standard InChI:  InChI=1S/C18H18FN7/c1-11-16-17(24-25(11)3)18(22-12(2)21-16)23-14-8-20-26(10-14)9-13-6-4-5-7-15(13)19/h4-8,10H,9H2,1-3H3,(H,21,22,23)

Standard InChI Key:  SVVHWHAXGGQMHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3637801

   ---

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: 351.39

Molecular Weight (Monoisotopic): 351.1608

AlogP: 3.11

#Rotatable Bonds: 4

Polar Surface Area: 73.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa: 1.50

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -2.46

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