ID: ALA3637817

Chembl Id: CHEMBL3637817

PubChem CID: 122196540

Max Phase: Preclinical

Molecular Formula: C23H28FN5O4S

Molecular Weight: 489.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1noc(N2CCC([C@H](C)Oc3cnc(-c4ccc(S(C)(=O)=O)c(F)c4)cn3)CC2)n1

Standard InChI:  InChI=1S/C23H28FN5O4S/c1-14(2)22-27-23(33-28-22)29-9-7-16(8-10-29)15(3)32-21-13-25-19(12-26-21)17-5-6-20(18(24)11-17)34(4,30)31/h5-6,11-16H,7-10H2,1-4H3/t15-/m0/s1

Standard InChI Key:  DWNSETYANILQHK-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA3637817

   ---

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: 489.57

Molecular Weight (Monoisotopic): 489.1846

AlogP: 3.88

#Rotatable Bonds: 7

Polar Surface Area: 111.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.46

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.67

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