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5-(4-Isobutoxy-3,5-dimethoxy-benzyl)-pyrimidine-2,4-diamine

ID: ALA174404

Chembl Id: CHEMBL174404

Cas Number: 78025-69-1

PubChem CID: 12752257

Max Phase: Preclinical

Molecular Formula: C17H24N4O3

Molecular Weight: 332.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(C)C

Standard InChI: InChI=1S/C17H24N4O3/c1-10(2)9-24-15-13(22-3)6-11(7-14(15)23-4)5-12-8-20-17(19)21-16(12)18/h6-8,10H,5,9H2,1-4H3,(H4,18,19,20,21)

Standard InChI Key: BJPOVHKQRRHFIB-UHFFFAOYSA-N

Parent:

ALA174404
5-[[3,5-Dimethoxy-4-(2-methylpropoxy)phenyl]methyl]-2,4-pyrimidinediamine

DHFR Tclin Dihydrofolate reductase (3072 Activities)

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

folA Dihydrofolate reductase (1415 Activities)

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

folA Dihydrofolate reductase (367 Activities)

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

folA Dihydrofolate reductase (30 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: 332.40	Molecular Weight (Monoisotopic): 332.1848	AlogP: 2.28	#Rotatable Bonds: 7
Polar Surface Area: 105.51	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.16	CX LogP: 2.53	CX LogD: 2.34
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.80	Np Likeness Score: -0.09

1. Roth B, Aig E, Rauckman BS, Strelitz JZ, Phillips AP, Ferone R, Bushby SR, Sigel CW.. (1981) 2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 5. 3',5'-Dimethoxy-4'-substituted-benzyl analogues of trimethoprim., 24 (8): [PMID:7035668] [10.1021/jm00140a005]

Source(1):