ID: ALA2408383

Max Phase: Preclinical

Molecular Formula: C16H17NO8

Molecular Weight: 351.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)c(=O)c(C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H17NO8/c1-24-7-2-3-10-8(4-7)12(19)9(16(22)23)5-17(10)15-14(21)13(20)11(6-18)25-15/h2-5,11,13-15,18,20-21H,6H2,1H3,(H,22,23)/t11-,13-,14-,15-/m1/s1

Standard InChI Key:  QONZEMMJKRKLNS-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: 351.31

Molecular Weight (Monoisotopic): 351.0954

AlogP: -0.68

#Rotatable Bonds: 4

Polar Surface Area: 138.45

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.61

CX Basic pKa:

CX LogP: -0.57

CX LogD: -2.35

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: 0.84

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