ID: ALA2151190

Max Phase: Preclinical

Molecular Formula: C14H11N5O4

Molecular Weight: 313.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nc(-c2ccc3c(c2)OCO3)nc2c(=O)n(C)c(=O)nc1-2

Standard InChI:  InChI=1S/C14H11N5O4/c1-18-13(20)10-12(16-14(18)21)19(2)17-11(15-10)7-3-4-8-9(5-7)23-6-22-8/h3-5H,6H2,1-2H3

Standard InChI Key:  FEQRWFABERLIOV-UHFFFAOYSA-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: 313.27

Molecular Weight (Monoisotopic): 313.0811

AlogP: -0.23

#Rotatable Bonds: 1

Polar Surface Area: 101.13

Molecular Species:

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.41

CX LogD: 0.41

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -0.78

References

1. Kaoud TS, Yan C, Mitra S, Tseng CC, Jose J, Taliaferro JM, Tuohetahuntila M, Devkota A, Sammons R, Park J, Park H, Shi Y, Hong J, Ren P, Dalby KN..  (2012)  From in Silico Discovery to intra-Cellular Activity: Targeting JNK-Protein Interactions with Small Molecules.,  3  (9): [PMID:23002419] [10.1021/ml300129b]

2.  (2015)  Compounds and methods for treating tuberculosis infection, 

Source

Source(2):

• Scientific Literature
• BindingDB Database