ID: ALA572749

Max Phase: Preclinical

Molecular Formula: C31H24N10O2

Molecular Weight: 568.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1

Standard InChI:  InChI=1S/C31H24N10O2/c32-28-36-26(19-27(37-28)21-13-17-25(18-14-21)41(42)43)20-11-15-24(16-12-20)35-31-39-29(33-22-7-3-1-4-8-22)38-30(40-31)34-23-9-5-2-6-10-23/h1-19H,(H2,32,36,37)(H3,33,34,35,38,39,40)

Standard InChI Key:  SYVZGOUFXRATFO-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: 568.60

Molecular Weight (Monoisotopic): 568.2084

AlogP: 6.72

#Rotatable Bonds: 9

Polar Surface Area: 169.70

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.19

CX Basic pKa: 4.81

CX LogP: 8.14

CX LogD: 8.14

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -0.85

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