6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N4-(1-naphthyl)-1,3,5-triazine-2,4-diamine

ID: ALA5219061

Chembl Id: CHEMBL5219061

PubChem CID: 17168340

Max Phase: Preclinical

Molecular Formula: C24H24FN7

Molecular Weight: 429.50

Names and Identifiers

Canonical SMILES:  Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(Nc2cccc3ccccc23)n1

Standard InChI:  InChI=1S/C24H24FN7/c25-19-9-3-4-11-21(19)32-14-12-31(13-15-32)16-22-28-23(26)30-24(29-22)27-20-10-5-7-17-6-1-2-8-18(17)20/h1-11H,12-16H2,(H3,26,27,28,29,30)

Standard InChI Key:  XJZDKGZTSXGLMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219061

   Fpmint, >=98% (hplc)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.50

Molecular Weight (Monoisotopic): 429.2077

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 83.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.08

CX Basic pKa: 5.49

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.88

References

1. 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