ID: ALA1823568

Max Phase: Preclinical

Molecular Formula: C19H19NaO6S

Molecular Weight: 376.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCC1=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C19H20O6S.Na/c1-2-5-13-17(16(21)14(20)9-19(13,24)18(22)23)25-10-12-8-11-6-3-4-7-15(11)26-12;/h2-4,6-8,14,16,20-21,24H,1,5,9-10H2,(H,22,23);/q;+1/p-1/t14-,16+,19-;/m1./s1

Standard InChI Key:  LNMHBYSSVCBMFO-BSLPGFAVSA-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: 376.43

Molecular Weight (Monoisotopic): 376.0981

AlogP: 2.19

#Rotatable Bonds: 6

Polar Surface Area: 107.22

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.13

CX Basic pKa:

CX LogP: 1.41

CX LogD: -1.67

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: 0.59

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