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1,2-Dimethyl-6-(3-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one

ID: ALA4214023

Chembl Id: CHEMBL4214023

PubChem CID: 46871772

Max Phase: Preclinical

Molecular Formula: C14H15F3N4OS

Molecular Weight: 344.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(CC(F)(F)F)N2C

Standard InChI: InChI=1S/C14H15F3N4OS/c1-7-8(5-18-20-7)10-4-9-11(23-10)12(22)19-13(2,21(9)3)6-14(15,16)17/h4-5H,6H2,1-3H3,(H,18,20)(H,19,22)

Standard InChI Key: LAEWHBYAMHWQBY-UHFFFAOYSA-N

Parent:

ALA4214023
1,2-dimethyl-6-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one

COLO 205 (50209 Activities)

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

CDC7 Tchem Cell division cycle 7-related protein kinase (1385 Activities)

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

DBF4 Tbio CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (451 Activities)

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

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

CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 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: 344.36	Molecular Weight (Monoisotopic): 344.0919	AlogP: 3.29	#Rotatable Bonds: 2
Polar Surface Area: 61.02	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.14	CX LogP: 2.81	CX LogD: 2.81
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.88	Np Likeness Score: -0.83

1. Kurasawa O, Oguro Y, Miyazaki T, Homma M, Mori K, Iwai K, Hara H, Skene R, Hoffman I, Ohashi A, Yoshida S, Ishikawa T, Cho N.. (2017) Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones., 25 (7): [PMID:28284870] [10.1016/j.bmc.2017.02.021]

Source(1):