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2-Amino-5-[(2,5-dimethoxyphenyl)sulfanyl]-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one

ID: ALA564004

Chembl Id: CHEMBL564004

PubChem CID: 44221144

Max Phase: Preclinical

Molecular Formula: C16H17N3O3S2

Molecular Weight: 363.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)ccc1OC

Standard InChI: InChI=1S/C16H17N3O3S2/c1-4-10-13(12-14(20)18-16(17)19-15(12)24-10)23-11-7-8(21-2)5-6-9(11)22-3/h5-7H,4H2,1-3H3,(H3,17,18,19,20)

Standard InChI Key: HKYLFTIWFQQKFJ-UHFFFAOYSA-N

Parent:

ALA564004
2-amino-5-(2,5-dimethoxyphenyl)sulfanyl-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

TYMS Tclin Thymidylate synthase (1651 Activities)

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

DHFR Tclin Dihydrofolate reductase (3072 Activities)

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

thyA Thymidylate synthase (595 Activities)

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

Dihydrofolate reductase (1637 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

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: 363.46	Molecular Weight (Monoisotopic): 363.0711	AlogP: 3.30	#Rotatable Bonds: 5
Polar Surface Area: 90.23	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.90	CX Basic pKa: 1.78	CX LogP: 3.41	CX LogD: 3.41
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.72	Np Likeness Score: -0.94

1. Gangjee A, Li W, Kisliuk RL, Cody V, Pace J, Piraino J, Makin J.. (2009) Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents., 52 (15): [PMID:19719239] [10.1021/jm900490a]

Source(1):