4-((2-Isopropyl-5-methylphenoxy)methyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

ID: ALA4520796

Chembl Id: CHEMBL4520796

PubChem CID: 155542321

Max Phase: Preclinical

Molecular Formula: C19H28N6O

Molecular Weight: 356.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(C)C)c(OCc2nc(N)nc(N3CCN(C)CC3)n2)c1

Standard InChI:  InChI=1S/C19H28N6O/c1-13(2)15-6-5-14(3)11-16(15)26-12-17-21-18(20)23-19(22-17)25-9-7-24(4)8-10-25/h5-6,11,13H,7-10,12H2,1-4H3,(H2,20,21,22,23)

Standard InChI Key:  VBMVDBKXTONKNR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4520796

   ---

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: 356.47

Molecular Weight (Monoisotopic): 356.2325

AlogP: 2.22

#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: 7.08

CX LogP: 4.03

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: -1.39

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. Kucwaj-Brysz K, Baltrukevich H, Czarnota K, Handzlik J..  (2021)  Chemical update on the potential for serotonin 5-HT₆ and 5-HT₇ receptor agents in the treatment of Alzheimer's disease.,  49  [PMID:34311086] [10.1016/j.bmcl.2021.128275]

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