ID: ALA2288840

Max Phase: Preclinical

Molecular Formula: C13H10N2O2

Molecular Weight: 226.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1O)c1cnccn1

Standard InChI:  InChI=1S/C13H10N2O2/c16-12-4-2-1-3-10(12)5-6-13(17)11-9-14-7-8-15-11/h1-9,16H/b6-5+

Standard InChI Key:  XVYXYWNMFLBMDF-AATRIKPKSA-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: 226.24

Molecular Weight (Monoisotopic): 226.0742

AlogP: 2.08

#Rotatable Bonds: 3

Polar Surface Area: 63.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.85

CX Basic pKa:

CX LogP: 1.54

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -0.41

References

1. Opletalová V, Hartl J, Patel A, Palát K, Buchta V..  (2002)  Ring substituted 3-phenyl-1-(2-pyrazinyl)-2-propen-1-ones as potential photosynthesis-inhibiting, antifungal and antimycobacterial agents.,  57  (2): [PMID:11902656] [10.1016/s0014-827x(01)01187-9]

Source

Source(1):

• Scientific Literature