6,6-Dimethyl-1-[3-(2-m-tolyloxy-ethoxy)-phenyl]-1,6-dihydro-[1,3,5]triazine-2,4-diamine

ID: ALA286618

Chembl Id: CHEMBL286618

PubChem CID: 44280916

Max Phase: Preclinical

Molecular Formula: C20H25N5O2

Molecular Weight: 367.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(OCCOc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1

Standard InChI:  InChI=1S/C20H25N5O2/c1-14-6-4-8-16(12-14)26-10-11-27-17-9-5-7-15(13-17)25-19(22)23-18(21)24-20(25,2)3/h4-9,12-13H,10-11H2,1-3H3,(H4,21,22,23,24)

Standard InChI Key:  QYEMDAVEYDQKJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA286618

   6,6-Dimethyl-1-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-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: 367.45

Molecular Weight (Monoisotopic): 367.2008

AlogP: 2.64

#Rotatable Bonds: 6

Polar Surface Area: 98.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.02

CX LogP: 3.10

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.75

References

1. Hansch C, Hathaway BA, Guo ZR, Selassie CD, Dietrich SW, Blaney JM, Langridge R, Volz KW, Kaufman BT..  (1984)  Crystallography, quantitative structure-activity relationships, and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and Lactobacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazine s.,  27  (2): [PMID:6420569] [10.1021/jm00368a006]

Source

Source(1):

• Scientific Literature