ID: ALA2288843

Max Phase: Preclinical

Molecular Formula: C17H18N2O2

Molecular Weight: 282.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1cnc(C(=O)/C=C/c2ccccc2O)cn1

Standard InChI:  InChI=1S/C17H18N2O2/c1-2-3-7-14-11-19-15(12-18-14)17(21)10-9-13-6-4-5-8-16(13)20/h4-6,8-12,20H,2-3,7H2,1H3/b10-9+

Standard InChI Key:  IXODMMTUVWZWER-MDZDMXLPSA-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: 282.34

Molecular Weight (Monoisotopic): 282.1368

AlogP: 3.42

#Rotatable Bonds: 6

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: 0.02

CX LogP: 3.26

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -0.16

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