ID: ALA3780507

Max Phase: Preclinical

Molecular Formula: C35H26Cl2N6O6

Molecular Weight: 697.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C35H26Cl2N6O6/c1-45-24-14-33(46-2)35-29(44)16-31(49-34(35)15-24)21-11-12-30(47-19-22-17-42(40-38-22)27-9-5-3-7-25(27)36)32(13-21)48-20-23-18-43(41-39-23)28-10-6-4-8-26(28)37/h3-18H,19-20H2,1-2H3

Standard InChI Key:  QPYKNAIFBDSEFE-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: 697.54

Molecular Weight (Monoisotopic): 696.1291

AlogP: 7.10

#Rotatable Bonds: 11

Polar Surface Area: 128.55

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.57

CX LogD: 6.57

Aromatic Rings: 7

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: -0.42

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