ID: ALA2414447

Max Phase: Preclinical

Molecular Formula: C12H13N3O3

Molecular Weight: 247.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(OCCCn2ccnc2)cc1

Standard InChI:  InChI=1S/C12H13N3O3/c16-15(17)11-2-4-12(5-3-11)18-9-1-7-14-8-6-13-10-14/h2-6,8,10H,1,7,9H2

Standard InChI Key:  GYVYWAUONFWZDV-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: 247.25

Molecular Weight (Monoisotopic): 247.0957

AlogP: 2.26

#Rotatable Bonds: 6

Polar Surface Area: 70.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.53

CX LogP: 1.72

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.45

Np Likeness Score: -1.92

References

1. Salerno L, Pittalà V, Romeo G, Modica MN, Siracusa MA, Di Giacomo C, Acquaviva R, Barbagallo I, Tibullo D, Sorrenti V..  (2013)  Evaluation of novel aryloxyalkyl derivatives of imidazole and 1,2,4-triazole as heme oxygenase-1 (HO-1) inhibitors and their antitumor properties.,  21  (17): [PMID:23867390] [10.1016/j.bmc.2013.06.040]

2. Salerno L, Pittalà V, Romeo G, Modica MN, Marrazzo A, Siracusa MA, Sorrenti V, Di Giacomo C, Vanella L, Parayath NN, Greish K..  (2015)  Novel imidazole derivatives as heme oxygenase-1 (HO-1) and heme oxygenase-2 (HO-2) inhibitors and their cytotoxic activity in human-derived cancer cell lines.,  96  [PMID:25874340] [10.1016/j.ejmech.2015.04.003]

Source

Source(1):

• Scientific Literature