4-[1-methyl-1-(2-naphthylsulfanyl)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

ID: ALA5219240

Chembl Id: CHEMBL5219240

PubChem CID: 163196460

Max Phase: Preclinical

Molecular Formula: C21H26N6S

Molecular Weight: 394.55

Names and Identifiers

Canonical SMILES:  CN1CCN(c2nc(N)nc(C(C)(C)Sc3ccc4ccccc4c3)n2)CC1

Standard InChI:  InChI=1S/C21H26N6S/c1-21(2,28-17-9-8-15-6-4-5-7-16(15)14-17)18-23-19(22)25-20(24-18)27-12-10-26(3)11-13-27/h4-9,14H,10-13H2,1-3H3,(H2,22,23,24,25)

Standard InChI Key:  AFNNYMZEMGROFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219240

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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: 394.55

Molecular Weight (Monoisotopic): 394.1940

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 71.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.09

CX LogP: 4.60

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.07

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