ID: ALA2440777

Max Phase: Preclinical

Molecular Formula: C21H16N2O5

Molecular Weight: 376.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1-n1cc(C=O)c(-c2c(O)ccc3c(C)cc(=O)oc23)n1

Standard InChI:  InChI=1S/C21H16N2O5/c1-12-9-18(26)28-21-14(12)7-8-16(25)19(21)20-13(11-24)10-23(22-20)15-5-3-4-6-17(15)27-2/h3-11,25H,1-2H3

Standard InChI Key:  RZCPCZXWZYBHPB-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: 376.37

Molecular Weight (Monoisotopic): 376.1059

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 94.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.55

CX Basic pKa: 0.16

CX LogP: 3.45

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -0.33

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