ID: ALA574054

Max Phase: Preclinical

Molecular Formula: C32H27N9O3

Molecular Weight: 585.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1N=C(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)CC1c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C32H27N9O3/c1-21(42)40-29(23-14-18-27(19-15-23)41(43)44)20-28(39-40)22-12-16-26(17-13-22)35-32-37-30(33-24-8-4-2-5-9-24)36-31(38-32)34-25-10-6-3-7-11-25/h2-19,29H,20H2,1H3,(H3,33,34,35,36,37,38)

Standard InChI Key:  IZYIKPZPTUNLEY-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: 585.63

Molecular Weight (Monoisotopic): 585.2237

AlogP: 6.71

#Rotatable Bonds: 9

Polar Surface Area: 150.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.21

CX Basic pKa: 4.25

CX LogP: 7.08

CX LogD: 7.08

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -1.10

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