ID: ALA3637804

Chembl Id: CHEMBL3637804

PubChem CID: 122196535

Max Phase: Preclinical

Molecular Formula: C21H19F3N2O2

Molecular Weight: 388.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1

Standard InChI:  InChI=1S/C21H19F3N2O2/c22-21(23,24)28-18-3-1-14(2-4-18)19-11-15-5-8-26-13-16(15)12-20(19)27-17-6-9-25-10-7-17/h1-5,8,11-13,17,25H,6-7,9-10H2

Standard InChI Key:  SPTZFPQHHPQVTO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3637804

   ---

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: 388.39

Molecular Weight (Monoisotopic): 388.1399

AlogP: 4.93

#Rotatable Bonds: 4

Polar Surface Area: 43.38

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.82

CX LogP: 4.31

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.32

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