ID: ALA2440773

Max Phase: Preclinical

Molecular Formula: C19H18N2O3

Molecular Weight: 322.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N/Nc1ccccc1C)c1c(O)ccc2c(C)cc(=O)oc12

Standard InChI:  InChI=1S/C19H18N2O3/c1-11-6-4-5-7-15(11)21-20-13(3)18-16(22)9-8-14-12(2)10-17(23)24-19(14)18/h4-10,21-22H,1-3H3/b20-13-

Standard InChI Key:  FDJMSTPADGWQAI-MOSHPQCFSA-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: 322.36

Molecular Weight (Monoisotopic): 322.1317

AlogP: 3.95

#Rotatable Bonds: 3

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.14

CX Basic pKa: 3.67

CX LogP: 3.97

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: -0.36

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