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

ID: ALA99039

Chembl Id: CHEMBL99039

Cas Number: 24892-90-8

PubChem CID: 280523

Max Phase: Preclinical

Molecular Formula: C21H27N5

Molecular Weight: 349.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2)cc1

Standard InChI:  InChI=1S/C21H27N5/c1-21(2)25-19(22)24-20(23)26(21)18-14-12-17(13-15-18)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3,(H4,22,23,24,25)

Standard InChI Key:  RHDNKXYQUZIPEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA99039

   1,3,5-Triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(4-(4-phenylbutyl)phenyl)-

2. Alternative Forms:

   

   ALA99039

   CID 280522

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: 349.48

Molecular Weight (Monoisotopic): 349.2266

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 80.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 4.52

CX LogD: 3.58

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -0.17

References

1. Andrea TA, Kalayeh H..  (1991)  Applications of neural networks in quantitative structure-activity relationships of dihydrofolate reductase inhibitors.,  34  (9): [PMID:1895302] [10.1021/jm00113a022]

2. Rogers JP, Beuscher AE, Flajolet M, McAvoy T, Nairn AC, Olson AJ, Greengard P..  (2006)  Discovery of protein phosphatase 2C inhibitors by virtual screening.,  49  (5): [PMID:16509582] [10.1021/jm051033y]

Source

Source(1):

• Scientific Literature