ID: ALA2047245

Max Phase: Preclinical

Molecular Formula: C20H20N4

Molecular Weight: 316.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1

Standard InChI:  InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)

Standard InChI Key:  PUPIDEKMUKQDBG-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: 316.41

Molecular Weight (Monoisotopic): 316.1688

AlogP: 4.50

#Rotatable Bonds: 3

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: 10.96

CX Basic pKa: 6.03

CX LogP: 4.82

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -0.47

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