ID: ALA3637816

Max Phase: Preclinical

Molecular Formula: C16H12FN3O3S

Molecular Weight: 345.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(Oc2ccc(-c3csc(C)n3)cc2F)nn1

Standard InChI:  InChI=1S/C16H12FN3O3S/c1-9-18-13(8-24-9)10-3-5-14(11(17)7-10)23-15-6-4-12(19-20-15)16(21)22-2/h3-8H,1-2H3

Standard InChI Key:  RGGFUUNDIDMLOO-UHFFFAOYSA-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

Properties

Molecular Weight: 345.36

Molecular Weight (Monoisotopic): 345.0583

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 74.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.54

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.91

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