ID: ALA2440775

Max Phase: Preclinical

Molecular Formula: C18H14N4O7

Molecular Weight: 398.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2c(C)cc(=O)oc12

Standard InChI:  InChI=1S/C18H14N4O7/c1-9-7-16(24)29-18-12(9)4-6-15(23)17(18)10(2)19-20-13-5-3-11(21(25)26)8-14(13)22(27)28/h3-8,20,23H,1-2H3/b19-10-

Standard InChI Key:  MTWDCBLZDAZYRR-GRSHGNNSSA-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: 398.33

Molecular Weight (Monoisotopic): 398.0862

AlogP: 3.46

#Rotatable Bonds: 5

Polar Surface Area: 161.11

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.14

CX Basic pKa: 2.52

CX LogP: 3.98

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -0.72

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