4-(1-(2-Chlorophenoxy)ethyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

ID: ALA4447416

Chembl Id: CHEMBL4447416

PubChem CID: 155519102

Max Phase: Preclinical

Molecular Formula: C16H21ClN6O

Molecular Weight: 348.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(Oc1ccccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1

Standard InChI:  InChI=1S/C16H21ClN6O/c1-11(24-13-6-4-3-5-12(13)17)14-19-15(18)21-16(20-14)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20,21)

Standard InChI Key:  CSWAXADHPUYFGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447416

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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: 348.84

Molecular Weight (Monoisotopic): 348.1465

AlogP: 2.00

#Rotatable Bonds: 4

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: 3.39

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: -1.43

References

1. Ali W, Więcek M, Łażewska D, Kurczab R, Jastrzębska-Więsek M, Satała G, Kucwaj-Brysz K, Lubelska A, Głuch-Lutwin M, Mordyl B, Siwek A, Nasim MJ, Partyka A, Sudoł S, Latacz G, Wesołowska A, Kieć-Kononowicz K, Handzlik J..  (2019)  Synthesis and computer-aided SAR studies for derivatives of phenoxyalkyl-1,3,5-triazine as the new potent ligands for serotonin receptors 5-HT₆.,  178  [PMID:31229876] [10.1016/j.ejmech.2019.06.022]

2. 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]

3. 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