ID: ALA1823561

Max Phase: Preclinical

Molecular Formula: C18H17NaO6

Molecular Weight: 330.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])[C@]1(O)C=C(OCc2ccc3ccccc3c2)[C@@H](O)[C@H](O)C1.[Na+]

Standard InChI:  InChI=1S/C18H18O6.Na/c19-14-8-18(23,17(21)22)9-15(16(14)20)24-10-11-5-6-12-3-1-2-4-13(12)7-11;/h1-7,9,14,16,19-20,23H,8,10H2,(H,21,22);/q;+1/p-1/t14-,16+,18-;/m1./s1

Standard InChI Key:  ZDKLAUOSELNQLR-RLOSDUHESA-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: 330.34

Molecular Weight (Monoisotopic): 330.1103

AlogP: 1.18

#Rotatable Bonds: 4

Polar Surface Area: 107.22

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: 0.56

CX LogD: -2.77

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 0.76

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