ID: ALA575556

Max Phase: Preclinical

Molecular Formula: C30H23ClN6O

Molecular Weight: 519.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C30H23ClN6O/c31-23-16-11-21(12-17-23)13-20-27(38)22-14-18-26(19-15-22)34-30-36-28(32-24-7-3-1-4-8-24)35-29(37-30)33-25-9-5-2-6-10-25/h1-20H,(H3,32,33,34,35,36,37)/b20-13+

Standard InChI Key:  NKKZKRKYUXAOME-DEDYPNTBSA-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: 519.01

Molecular Weight (Monoisotopic): 518.1622

AlogP: 7.65

#Rotatable Bonds: 9

Polar Surface Area: 91.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.96

CX Basic pKa: 4.19

CX LogP: 8.73

CX LogD: 8.73

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.63

References

1. Solankee A, Kapadia K, Ana Cirić, Soković M, Doytchinova I, Geronikaki A..  (2010)  Synthesis of some new S-triazine based chalcones and their derivatives as potent antimicrobial agents.,  45  (2): [PMID:19926364] [10.1016/j.ejmech.2009.10.037]

Source

Source(1):

• Scientific Literature