ID: ALA573891

Max Phase: Preclinical

Molecular Formula: C31H23N9S

Molecular Weight: 553.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2cccs2)cc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)nc1N

Standard InChI:  InChI=1S/C31H23N9S/c32-19-25-24(27-12-7-17-41-27)18-26(37-28(25)33)20-13-15-23(16-14-20)36-31-39-29(34-21-8-3-1-4-9-21)38-30(40-31)35-22-10-5-2-6-11-22/h1-18H,(H2,33,37)(H3,34,35,36,38,39,40)

Standard InChI Key:  ZXBUOOUJNRTPOB-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: 553.66

Molecular Weight (Monoisotopic): 553.1797

AlogP: 7.35

#Rotatable Bonds: 8

Polar Surface Area: 137.46

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: 4.25

CX LogP: 8.07

CX LogD: 8.07

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -1.21

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