ID: ALA2296702

Max Phase: Preclinical

Molecular Formula: C18H14N6O2

Molecular Weight: 346.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nnc3nnc4c5ccccc5[nH]c4n23)cc1OC

Standard InChI:  InChI=1S/C18H14N6O2/c1-25-13-8-7-10(9-14(13)26-2)16-21-23-18-22-20-15-11-5-3-4-6-12(11)19-17(15)24(16)18/h3-9,19H,1-2H3

Standard InChI Key:  AUYRDYIHXDLXCT-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: 346.35

Molecular Weight (Monoisotopic): 346.1178

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 90.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa: 0.60

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.78

References

1. Upadhyay K, Manvar A, Loddo R, Colla PL, Virsodiya V, Trivedi J, Chaniyara R, Shah A.  (2013)  Syntheses and in vitro biological screening of 1-aryl-10H-[1,2,4]triazolo[3,4:3,4][1,2,4]triazino[5,6-b]indoles,  22  (8): [10.1007/s00044-012-0342-1]

Source

Source(1):

• Scientific Literature