6-(5-Chloro-2-ethoxy-phenyl)-N-(4-chloro-phenyl)-[1,3,5]triazine-2,4-diamine

ID: ALA193589

Chembl Id: CHEMBL193589

PubChem CID: 10110036

Max Phase: Preclinical

Molecular Formula: C17H15Cl2N5O

Molecular Weight: 376.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C17H15Cl2N5O/c1-2-25-14-8-5-11(19)9-13(14)15-22-16(20)24-17(23-15)21-12-6-3-10(18)4-7-12/h3-9H,2H2,1H3,(H3,20,21,22,23,24)

Standard InChI Key:  OLBWJBMIMUGGOB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA193589

   6-(5-Chloro-2-ethoxy-phenyl)-N-(4-chloro-phenyl)-[1,3,5]triazine-2,4-diamine

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

Calculated Properties

Molecular Weight: 376.25

Molecular Weight (Monoisotopic): 375.0654

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 85.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa: 4.99

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.50

References

1. Hong F, Hollenback D, Singer JW, Klein P..  (2005)  Diamino-C,N-diarylpyridine positional isomers as inhibitors of lysophosphatidic acid acyltransferase-beta.,  15  (21): [PMID:16143520] [10.1016/j.bmcl.2005.07.055]

2. Shahari MSB, Dolzhenko AV..  (2022)  A closer look at N²,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities.,  241  [PMID:35981459] [10.1016/j.ejmech.2022.114645]

Source

Source(1):

• Scientific Literature