ID: ALA2047248

Max Phase: Preclinical

Molecular Formula: C17H13BrN4

Molecular Weight: 353.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(c(Nc3cccc(Br)c3)n1)-c1ccccc1C2

Standard InChI:  InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)

Standard InChI Key:  QVKUVEHRSYCMGZ-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: 353.22

Molecular Weight (Monoisotopic): 352.0324

AlogP: 4.14

#Rotatable Bonds: 2

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.18

CX Basic pKa: 6.03

CX LogP: 4.34

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -0.65

References

1. Gangjee A, Zhao Y, Ihnat MA, Thorpe JE, Bailey-Downs LC, Kisliuk RL..  (2012)  Novel tricyclic indeno[2,1-d]pyrimidines with dual antiangiogenic and cytotoxic activities as potent antitumor agents.,  20  (14): [PMID:22739090] [10.1016/j.bmc.2012.05.068]

2.  (2016)  Tricyclic compounds having cytostatic and/or cytotoxic activity and methods of use thereof, 

Source

Source(2):

• Scientific Literature
• BindingDB Database