ID: ALA5204430

Max Phase: Preclinical

Molecular Formula: C16H17N7O

Molecular Weight: 323.36

Representations

Canonical SMILES:  Cc1cc2ncnn2cc1Nc1ncc2c(n1)C(C)(C)C(=O)N2C

Standard InChI:  InChI=1S/C16H17N7O/c1-9-5-12-18-8-19-23(12)7-10(9)20-15-17-6-11-13(21-15)16(2,3)14(24)22(11)4/h5-8H,1-4H3,(H,17,20,21)

Standard InChI Key:  XWHABRTYTDTRMY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 323.36

Molecular Weight (Monoisotopic): 323.1495

AlogP: 1.83

#Rotatable Bonds: 2

Polar Surface Area: 88.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.97

CX Basic pKa: 3.28

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.25

References

1. Ding Z, Pan W, Xiao Y, Cheng B, Huang G, Chen J..  (2022)  Discovery of novel 7,8-dihydropteridine-6(5H)-one-based DNA-PK inhibitors as potential anticancer agents via scaffold hopping strategy.,  237  [PMID:35468512] [10.1016/j.ejmech.2022.114401]

Source

Source(1):

• Scientific Literature