ID: ALA2296705

Max Phase: Preclinical

Molecular Formula: C16H9BrN6

Molecular Weight: 365.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1cccc(-c2nnc3nnc4c5ccccc5[nH]c4n23)c1

Standard InChI:  InChI=1S/C16H9BrN6/c17-10-5-3-4-9(8-10)14-20-22-16-21-19-13-11-6-1-2-7-12(11)18-15(13)23(14)16/h1-8,18H

Standard InChI Key:  PLABNBFYFPLYPK-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: 365.19

Molecular Weight (Monoisotopic): 364.0072

AlogP: 3.58

#Rotatable Bonds: 1

Polar Surface Area: 71.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa: 0.56

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 5

Heavy Atoms: 23

QED Weighted: 0.49

Np Likeness Score: -1.18

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