SID865380

ID: ALA1325639

Chembl Id: CHEMBL1325639

Cas Number: 726198-74-9

PubChem CID: 666635

Max Phase: Preclinical

Molecular Formula: C21H24FN7

Molecular Weight: 393.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1

Standard InChI:  InChI=1S/C21H24FN7/c1-15-3-2-4-17(13-15)24-21-26-19(25-20(23)27-21)14-28-9-11-29(12-10-28)18-7-5-16(22)6-8-18/h2-8,13H,9-12,14H2,1H3,(H3,23,24,25,26,27)

Standard InChI Key:  QODORGMQBDYQAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1325639

   6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

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: 393.47

Molecular Weight (Monoisotopic): 393.2077

AlogP: 2.97

#Rotatable Bonds: 5

Polar Surface Area: 83.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.81

CX Basic pKa: 5.71

CX LogP: 4.44

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -2.25

References

1. PubChem BioAssay data set, 

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(2):

• Scientific Literature
• PubChem BioAssays