ID: ALA2440771

Max Phase: Preclinical

Molecular Formula: C18H16N2O3

Molecular Weight: 308.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N/Nc1ccccc1)c1c(O)ccc2c(C)cc(=O)oc12

Standard InChI:  InChI=1S/C18H16N2O3/c1-11-10-16(22)23-18-14(11)8-9-15(21)17(18)12(2)19-20-13-6-4-3-5-7-13/h3-10,20-21H,1-2H3/b19-12-

Standard InChI Key:  BNJFRTICLRYZGG-UNOMPAQXSA-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: 308.34

Molecular Weight (Monoisotopic): 308.1161

AlogP: 3.64

#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: 3.58

CX LogP: 3.45

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -0.23

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