ID: ALA1823567

Max Phase: Preclinical

Molecular Formula: C17H17NaO6S2

Molecular Weight: 382.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1cccs1.[Na+]

Standard InChI:  InChI=1S/C17H18O6S2.Na/c18-13-8-17(22,16(20)21)12(7-10-3-1-5-24-10)15(14(13)19)23-9-11-4-2-6-25-11;/h1-6,13-14,18-19,22H,7-9H2,(H,20,21);/q;+1/p-1/t13-,14+,17-;/m1./s1

Standard InChI Key:  CFGWETSGSZVRKQ-SLINCCQESA-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: 382.46

Molecular Weight (Monoisotopic): 382.0545

AlogP: 1.76

#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: 3.96

CX Basic pKa:

CX LogP: 1.22

CX LogD: -1.97

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: 0.28

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