ID: ALA2440772

Max Phase: Preclinical

Molecular Formula: C19H18N2O4

Molecular Weight: 338.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N/N=C(/C)c1c(O)ccc2c(C)cc(=O)oc12

Standard InChI:  InChI=1S/C19H18N2O4/c1-11-10-17(23)25-19-13(11)8-9-15(22)18(19)12(2)20-21-14-6-4-5-7-16(14)24-3/h4-10,21-22H,1-3H3/b20-12-

Standard InChI Key:  MAJNRCVWTVULPH-NDENLUEZSA-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: 338.36

Molecular Weight (Monoisotopic): 338.1267

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 84.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.14

CX Basic pKa: 3.38

CX LogP: 3.29

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -0.25

References

1. Nagamallu R, Kariyappa AK..  (2013)  Synthesis and biological evaluation of novel formyl-pyrazoles bearing coumarin moiety as potent antimicrobial and antioxidant agents.,  23  (23): [PMID:24120538] [10.1016/j.bmcl.2013.09.053]

Source

Source(1):

• Scientific Literature