ID: ALA468900

Max Phase: Preclinical

Molecular Formula: C18H16N6O2

Molecular Weight: 348.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1

Standard InChI:  InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

Standard InChI Key:  NHPBWKYFMTXWAA-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: 348.37

Molecular Weight (Monoisotopic): 348.1335

AlogP: 1.13

#Rotatable Bonds: 6

Polar Surface Area: 109.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.03

CX Basic pKa: 5.12

CX LogP: -0.02

CX LogD: -0.02

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.04

References

1. Carrascal N, Rizzo RC..  (2009)  Calculation of binding free energies for non-zinc chelating pyrimidine dicarboxamide inhibitors with MMP-13.,  19  (1): [PMID:19042129] [10.1016/j.bmcl.2008.11.038]

2. Georgiadis D, Yiotakis A..  (2008)  Specific targeting of metzincin family members with small-molecule inhibitors: progress toward a multifarious challenge.,  16  (19): [PMID:18790648] [10.1016/j.bmc.2008.08.058]

Source

Source(1):

• Scientific Literature