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

ID: ALA34396

Chembl Id: CHEMBL34396

PubChem CID: 44280931

Max Phase: Preclinical

Molecular Formula: C14H21N5O

Molecular Weight: 275.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1

Standard InChI: InChI=1S/C14H21N5O/c1-4-8-20-11-7-5-6-10(9-11)19-13(16)17-12(15)18-14(19,2)3/h5-7,9H,4,8H2,1-3H3,(H4,15,16,17,18)

Standard InChI Key: RYZIHLMZTFMVGB-UHFFFAOYSA-N

Parent:

ALA34396
6,6-Dimethyl-1-(3-propoxyphenyl)-1,3,5-triazine-2,4-diamine

folA Dihydrofolate reductase (66 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Dhfr Dihydrofolate reductase (711 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DHFR Dihydrofolate reductase (392 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

folA Dihydrofolate reductase (640 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 275.36	Molecular Weight (Monoisotopic): 275.1746	AlogP: 1.66	#Rotatable Bonds: 4
Polar Surface Area: 89.23	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.17	CX LogP: 1.82	CX LogD: 0.99
Aromatic Rings: 1	Heavy Atoms: 20	QED Weighted: 0.87	Np Likeness Score: -0.73

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]
2. Crippen GM.. (1997) Validation of EGSITE2, a mixed integer program for deducing objective site models for experimental binding data., 40 (20): [PMID:9379435] [10.1021/jm970211n]
3. Selassie CD, Hansch C, Khwaja TA, Dias CB, Pentecost S.. (1984) Comparative structure-activity relationships of antifolate triazines inhibiting murine tumor cells sensitive and resistant to methotrexate., 27 (3): [PMID:6699880] [10.1021/jm00369a019]

Source(1):