ID: ALA3779967

Max Phase: Preclinical

Molecular Formula: C27H22ClN3O6

Molecular Weight: 519.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccccc5Cl)nn4)c(OC)c3)oc2c1

Standard InChI:  InChI=1S/C27H22ClN3O6/c1-33-18-11-25(35-3)27-21(32)13-23(37-26(27)12-18)16-8-9-22(24(10-16)34-2)36-15-17-14-31(30-29-17)20-7-5-4-6-19(20)28/h4-14H,15H2,1-3H3

Standard InChI Key:  HIKRYLMNSRQRGP-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: 519.94

Molecular Weight (Monoisotopic): 519.1197

AlogP: 5.30

#Rotatable Bonds: 8

Polar Surface Area: 97.84

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -0.55

References

1. Kant R, Kumar D, Agarwal D, Gupta RD, Tilak R, Awasthi SK, Agarwal A..  (2016)  Synthesis of newer 1,2,3-triazole linked chalcone and flavone hybrid compounds and evaluation of their antimicrobial and cytotoxic activities.,  113  [PMID:26922227] [10.1016/j.ejmech.2016.02.041]

Source

Source(1):

• Scientific Literature