ID: ALA1823571

Max Phase: Preclinical

Molecular Formula: C21H19NaO6S2

Molecular Weight: 432.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1ccc2sccc2c1.[Na+]

Standard InChI:  InChI=1S/C21H20O6S2.Na/c22-16-10-21(26,20(24)25)15(9-12-3-4-17-13(8-12)5-7-29-17)19(18(16)23)27-11-14-2-1-6-28-14;/h1-8,16,18,22-23,26H,9-11H2,(H,24,25);/q;+1/p-1/t16-,18+,21-;/m1./s1

Standard InChI Key:  KLLDWTLXBYYGKU-ZZBFITHQSA-M

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: 432.52

Molecular Weight (Monoisotopic): 432.0701

AlogP: 2.92

#Rotatable Bonds: 6

Polar Surface Area: 107.22

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.15

CX Basic pKa:

CX LogP: 2.18

CX LogD: -0.89

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.07

References

1. Tizón L, Otero JM, Prazeres VF, Llamas-Saiz AL, Fox GC, van Raaij MJ, Lamb H, Hawkins AR, Ainsa JA, Castedo L, González-Bello C..  (2011)  A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors.,  54  (17): [PMID:21780742] [10.1021/jm2006063]

Source

Source(1):

• Scientific Literature