ID: ALA2408382

Max Phase: Preclinical

Molecular Formula: C16H17NO7

Molecular Weight: 335.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(=O)c(C(=O)O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1

Standard InChI:  InChI=1S/C16H17NO7/c1-7-2-3-8-10(4-7)17(5-9(12(8)19)16(22)23)15-14(21)13(20)11(6-18)24-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/m1/s1

Standard InChI Key:  ORHMVTHJIPEHLL-NMFUWQPSSA-N

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: 335.31

Molecular Weight (Monoisotopic): 335.1005

AlogP: -0.38

#Rotatable Bonds: 3

Polar Surface Area: 129.22

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.82

CX Basic pKa:

CX LogP: 0.10

CX LogD: -1.48

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: 0.76

References

1. Soares FA, Sesti-Costa R, da Silva JS, de Souza MC, Ferreira VF, Santos Fda C, Monteiro PA, Leitão A, Montanari CA..  (2013)  Molecular design, synthesis and biological evaluation of 1,4-dihydro-4-oxoquinoline ribonucleosides as TcGAPDH inhibitors with trypanocidal activity.,  23  (16): [PMID:23850203] [10.1016/j.bmcl.2013.06.029]

Source

Source(1):

• Scientific Literature