ID: ALA578840

Max Phase: Preclinical

Molecular Formula: C30H26N8O2

Molecular Weight: 530.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1N=C(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)CC1c1ccco1

Standard InChI:  InChI=1S/C30H26N8O2/c1-20(39)38-26(27-13-8-18-40-27)19-25(37-38)21-14-16-24(17-15-21)33-30-35-28(31-22-9-4-2-5-10-22)34-29(36-30)32-23-11-6-3-7-12-23/h2-18,26H,19H2,1H3,(H3,31,32,33,34,35,36)

Standard InChI Key:  NGGDNEIWQFNUIZ-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: 530.59

Molecular Weight (Monoisotopic): 530.2179

AlogP: 6.39

#Rotatable Bonds: 8

Polar Surface Area: 120.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: 4.25

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.04

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