ID: ALA2289491

Max Phase: Preclinical

Molecular Formula: C12H9ClN4O

Molecular Weight: 260.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(Cc2ccccc2)c(Cl)nc2ncnn12

Standard InChI:  InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7,18H,6H2

Standard InChI Key:  AFMPXANNRQOFLA-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: 260.68

Molecular Weight (Monoisotopic): 260.0465

AlogP: 2.07

#Rotatable Bonds: 2

Polar Surface Area: 63.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.95

CX Basic pKa:

CX LogP: 2.91

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -1.38

References

1. Witschel M, Röhl F, Niggeweg R, Newton T..  (2013)  In search of new herbicidal inhibitors of the non-mevalonate pathway.,  69  (5): [PMID:23471898] [10.1002/ps.3479]

2. Hale I, O'Neill PM, Berry NG, Odom A, Sharma R.  (2012)  The MEP pathway and the development of inhibitors as potential anti-infective agents,  3  (4): [10.1039/C2MD00298A]

Source

Source(1):

• Scientific Literature