ID: ALA3637822

Chembl Id: CHEMBL3637822

PubChem CID: 122196542

Max Phase: Preclinical

Molecular Formula: C16H22N4O3S2

Molecular Weight: 382.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(C(=O)Nc2nnc(S(=O)(=O)CCCC)s2)nc1

Standard InChI:  InChI=1S/C16H22N4O3S2/c1-3-5-7-12-8-9-13(17-11-12)14(21)18-15-19-20-16(24-15)25(22,23)10-6-4-2/h8-9,11H,3-7,10H2,1-2H3,(H,18,19,21)

Standard InChI Key:  PUFZDIOXMXCLFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3637822

   ---

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: 382.51

Molecular Weight (Monoisotopic): 382.1133

AlogP: 3.10

#Rotatable Bonds: 9

Polar Surface Area: 101.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.86

CX Basic pKa: 0.80

CX LogP: 3.54

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.90

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