ID: ALA2440778

Max Phase: Preclinical

Molecular Formula: C21H16N2O4

Molecular Weight: 360.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1-n1cc(C=O)c(-c2c(O)ccc3c(C)cc(=O)oc23)n1

Standard InChI:  InChI=1S/C21H16N2O4/c1-12-5-3-4-6-16(12)23-10-14(11-24)20(22-23)19-17(25)8-7-15-13(2)9-18(26)27-21(15)19/h3-11,25H,1-2H3

Standard InChI Key:  OJLLFNIHDDWTKP-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: 360.37

Molecular Weight (Monoisotopic): 360.1110

AlogP: 3.78

#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: 4.12

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.41

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