ID: ALA2098088

Max Phase: Preclinical

Molecular Formula: C30H39F6N3O5

Molecular Weight: 407.60

Molecule Type: Small molecule

Representations

Synonyms (2): SB-509529-V | TCMDC-143062
Synonyms from Alternative Forms(2):

Canonical SMILES:  CN(C)CCN(Cc1ccc(-c2cccc(CN)c2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H37N3O.2C2HF3O2/c1-28(2)16-17-29(26(30)15-12-21-6-3-4-7-21)20-22-10-13-24(14-11-22)25-9-5-8-23(18-25)19-27;2*3-2(4,5)1(6)7/h5,8-11,13-14,18,21H,3-4,6-7,12,15-17,19-20,27H2,1-2H3;2*(H,6,7)

Standard InChI Key:  OOQRULMANUBNHZ-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: 407.60

Molecular Weight (Monoisotopic): 407.2937

AlogP: 4.67

#Rotatable Bonds: 10

Polar Surface Area: 49.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.31

CX LogP: 4.24

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -0.92

References

1. Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. GSK Tuberculosis Screening Data,  [10.6019/CHEMBL2095176]

Source

Source(1):

• GSK Tuberculosis Screening