ID: ALA1823562

Max Phase: Preclinical

Molecular Formula: C25H21NaO6S2

Molecular Weight: 482.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cc2ccccc2s1.[Na+]

Standard InChI:  InChI=1S/C25H22O6S2.Na/c26-19-12-25(30,24(28)29)18(11-16-9-14-5-1-3-7-20(14)32-16)23(22(19)27)31-13-17-10-15-6-2-4-8-21(15)33-17;/h1-10,19,22,26-27,30H,11-13H2,(H,28,29);/q;+1/p-1/t19-,22+,25-;/m1./s1

Standard InChI Key:  HHEURLRNPYUJGT-DCTXAINWSA-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: 482.58

Molecular Weight (Monoisotopic): 482.0858

AlogP: 4.07

#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: 4.17

CX Basic pKa:

CX LogP: 3.41

CX LogD: 0.35

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 0.35

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