ID: ALA2408384

Max Phase: Preclinical

Molecular Formula: C15H14BrNO7

Molecular Weight: 400.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Br)cc2c1=O

Standard InChI:  InChI=1S/C15H14BrNO7/c16-6-1-2-9-7(3-6)11(19)8(15(22)23)4-17(9)14-13(21)12(20)10(5-18)24-14/h1-4,10,12-14,18,20-21H,5H2,(H,22,23)/t10-,12-,13-,14-/m1/s1

Standard InChI Key:  YLCFGGBOILHPDT-FMKGYKFTSA-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: 400.18

Molecular Weight (Monoisotopic): 398.9954

AlogP: 0.07

#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: 5.11

CX Basic pKa:

CX LogP: 0.36

CX LogD: -1.91

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: 0.78

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