ID: ALA2440938

Max Phase: Preclinical

Molecular Formula: C20H12N4O8

Molecular Weight: 436.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)oc2c(-c3nn(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3C=O)c(O)ccc12

Standard InChI:  InChI=1S/C20H12N4O8/c1-10-6-17(27)32-20-13(10)3-5-16(26)18(20)19-11(9-25)8-22(21-19)14-4-2-12(23(28)29)7-15(14)24(30)31/h2-9,26H,1H3

Standard InChI Key:  DCUDZOAZJONTLV-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: 436.34

Molecular Weight (Monoisotopic): 436.0655

AlogP: 3.29

#Rotatable Bonds: 5

Polar Surface Area: 171.61

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.55

CX Basic pKa: 0.07

CX LogP: 3.49

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -0.73

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