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5-(5,6-Dimethoxy-indan-1-yl)-pyrimidine-2,4-diamine

ID: ALA346871

Chembl Id: CHEMBL346871

PubChem CID: 14801646

Max Phase: Preclinical

Molecular Formula: C15H18N4O2

Molecular Weight: 286.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1OC)C(c1cnc(N)nc1N)CC2

Standard InChI: InChI=1S/C15H18N4O2/c1-20-12-5-8-3-4-9(10(8)6-13(12)21-2)11-7-18-15(17)19-14(11)16/h5-7,9H,3-4H2,1-2H3,(H4,16,17,18,19)

Standard InChI Key: IALMCSJIMLUGHA-UHFFFAOYSA-N

Parent:

ALA346871
5-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-2,4-diamine

folA Dihydrofolate reductase (1415 Activities)

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

Dhfr Dihydrofolate reductase (2343 Activities)

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

folA Dihydrofolate reductase (58 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: 286.33	Molecular Weight (Monoisotopic): 286.1430	AlogP: 1.74	#Rotatable Bonds: 3
Polar Surface Area: 96.28	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.10	CX LogP: 1.78	CX LogD: 1.61
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.89	Np Likeness Score: 0.32

1. Chan JH, Roth B.. (1991) 2,4-Diamino-5-benzylpyrimidines as antibacterial agents. 14. 2,3-Dihydro-1-(2,4-diamino-5-pyrimidyl)-1H-indenes as conformationally restricted analogues of trimethoprim., 34 (2): [PMID:1995876] [10.1021/jm00106a011]

Source(1):