(RS)-4-[1-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

ID: ALA4873623

Chembl Id: CHEMBL4873623

PubChem CID: 164620748

Max Phase: Preclinical

Molecular Formula: C17H22Cl2N6O

Molecular Weight: 397.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1

Standard InChI:  InChI=1S/C17H22Cl2N6O/c1-3-12(26-13-6-4-5-11(18)14(13)19)15-21-16(20)23-17(22-15)25-9-7-24(2)8-10-25/h4-6,12H,3,7-10H2,1-2H3,(H2,20,21,22,23)

Standard InChI Key:  WBFUPJYWMYUSBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4873623

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.31

Molecular Weight (Monoisotopic): 396.1232

AlogP: 3.04

#Rotatable Bonds: 5

Polar Surface Area: 80.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.07

CX LogP: 4.45

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -1.26

References

1. Sudoł S, Kucwaj-Brysz K, Kurczab R, Wilczyńska N, Jastrzębska-Więsek M, Satała G, Latacz G, Głuch-Lutwin M, Mordyl B, Żesławska E, Nitek W, Partyka A, Buzun K, Doroz-Płonka A, Wesołowska A, Bielawska A, Handzlik J..  (2020)  Chlorine substituents and linker topology as factors of 5-HT₆R activity for novel highly active 1,3,5-triazine derivatives with procognitive properties in vivo.,  203  [PMID:32693296] [10.1016/j.ejmech.2020.112529]

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