ID: ALA2440776

Max Phase: Preclinical

Molecular Formula: C20H14N2O4

Molecular Weight: 346.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)oc2c(-c3nn(-c4ccccc4)cc3C=O)c(O)ccc12

Standard InChI:  InChI=1S/C20H14N2O4/c1-12-9-17(25)26-20-15(12)7-8-16(24)18(20)19-13(11-23)10-22(21-19)14-5-3-2-4-6-14/h2-11,24H,1H3

Standard InChI Key:  NGIRDQUYUFPTKP-UHFFFAOYSA-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: 346.34

Molecular Weight (Monoisotopic): 346.0954

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 85.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.55

CX Basic pKa: 0.23

CX LogP: 3.61

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.48

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