ID: ALA4229201

Max Phase: Preclinical

Molecular Formula: C16H13N5O

Molecular Weight: 291.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2nc(/C=C/C(=O)c3ccccc3)ccc2n1

Standard InChI:  InChI=1S/C16H13N5O/c17-15-14-12(20-16(18)21-15)8-6-11(19-14)7-9-13(22)10-4-2-1-3-5-10/h1-9H,(H4,17,18,20,21)/b9-7+

Standard InChI Key:  VJIAJVCQJUZWHT-VQHVLOKHSA-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: 291.31

Molecular Weight (Monoisotopic): 291.1120

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 107.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.32

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -0.49

References

1. Li H, Fang F, Liu Y, Xue L, Wang M, Guo Y, Wang X, Tian C, Liu J, Zhang Z..  (2018)  Inhibitors of dihydrofolate reductase as antitumor agents: design, synthesis and biological evaluation of a series of novel nonclassical 6-substituted pyrido[3,2-d]pyrimidines with a three- to five-carbon bridge.,  26  (9): [PMID:29691154] [10.1016/j.bmc.2018.04.035]

Source

Source(1):

• Scientific Literature