ID: ALA1823566

Max Phase: Preclinical

Molecular Formula: C29H25NaO6

Molecular Weight: 470.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3ccccc3c2)=C1Cc1ccc2ccccc2c1.[Na+]

Standard InChI:  InChI=1S/C29H26O6.Na/c30-25-16-29(34,28(32)33)24(15-18-9-11-20-5-1-3-7-22(20)13-18)27(26(25)31)35-17-19-10-12-21-6-2-4-8-23(21)14-19;/h1-14,25-26,30-31,34H,15-17H2,(H,32,33);/q;+1/p-1/t25-,26+,29-;/m1./s1

Standard InChI Key:  ROVNGCLRNGFXEC-DDLJGEAHSA-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: 470.52

Molecular Weight (Monoisotopic): 470.1729

AlogP: 3.95

#Rotatable Bonds: 6

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: 3.87

CX Basic pKa:

CX LogP: 3.37

CX LogD: 0.14

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: 0.70

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