ID: ALA573883

Max Phase: Preclinical

Molecular Formula: C34H27N9O

Molecular Weight: 577.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1-c1cc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)nc(N)c1C#N

Standard InChI:  InChI=1S/C34H27N9O/c1-44-30-15-9-8-14-26(30)27-20-29(40-31(36)28(27)21-35)22-16-18-25(19-17-22)39-34-42-32(37-23-10-4-2-5-11-23)41-33(43-34)38-24-12-6-3-7-13-24/h2-20H,1H3,(H2,36,40)(H3,37,38,39,41,42,43)

Standard InChI Key:  BIQPPACOXIKXOX-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: 577.65

Molecular Weight (Monoisotopic): 577.2339

AlogP: 7.29

#Rotatable Bonds: 9

Polar Surface Area: 146.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: 4.38

CX LogP: 8.14

CX LogD: 8.14

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.83

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