4-((1H-Indol-3-yl)methyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

ID: ALA4086515

Chembl Id: CHEMBL4086515

PubChem CID: 137642224

Max Phase: Preclinical

Molecular Formula: C17H21N7

Molecular Weight: 323.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2nc(N)nc(Cc3c[nH]c4ccccc34)n2)CC1

Standard InChI:  InChI=1S/C17H21N7/c1-23-6-8-24(9-7-23)17-21-15(20-16(18)22-17)10-12-11-19-14-5-3-2-4-13(12)14/h2-5,11,19H,6-10H2,1H3,(H2,18,20,21,22)

Standard InChI Key:  UJCHUXZLJMJSPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4086515

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 323.40

Molecular Weight (Monoisotopic): 323.1858

AlogP: 1.28

#Rotatable Bonds: 3

Polar Surface Area: 86.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.25

CX LogP: 2.74

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.09

References

1. Łażewska D, Kurczab R, Więcek M, Kamińska K, Satała G, Jastrzębska-Więsek M, Partyka A, Bojarski AJ, Wesołowska A, Kieć-Kononowicz K, Handzlik J..  (2017)  The computer-aided discovery of novel family of the 5-HT6 serotonin receptor ligands among derivatives of 4-benzyl-1,3,5-triazine.,  135  [PMID:28441580] [10.1016/j.ejmech.2017.04.033]

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