ID: ALA2440779

Max Phase: Preclinical

Molecular Formula: C20H13ClN2O4

Molecular Weight: 380.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)oc2c(-c3nn(-c4ccc(Cl)cc4)cc3C=O)c(O)ccc12

Standard InChI:  InChI=1S/C20H13ClN2O4/c1-11-8-17(26)27-20-15(11)6-7-16(25)18(20)19-12(10-24)9-23(22-19)14-4-2-13(21)3-5-14/h2-10,25H,1H3

Standard InChI Key:  OATBEMWFSBMUOH-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: 380.79

Molecular Weight (Monoisotopic): 380.0564

AlogP: 4.13

#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: 4.21

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -0.66

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