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Compounds
ALA3632739

Methyl 4-((4-fluoro-2-isopropoxyphenyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ID: ALA3632739

Chembl Id: CHEMBL3632739

PubChem CID: 46182043

Max Phase: Preclinical

Molecular Formula: C18H18FN3O3S

Molecular Weight: 375.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C

Standard InChI: InChI=1S/C18H18FN3O3S/c1-9(2)25-13-7-11(19)5-6-12(13)22-16-14-10(3)15(18(23)24-4)26-17(14)21-8-20-16/h5-9H,1-4H3,(H,20,21,22)

Standard InChI Key: OGNWKFYJHNZTNC-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3632739
Methyl 4-(4-fluoro-2-isopropoxyphenylamino)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate

Associated Targets(Human)

MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)

Discover Target: MKNK2

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

CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 Activities)

Discover Target: CDK2

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

CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)

Discover Target: CCNT1

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

MV4-11 (7307 Activities)

Explore this target

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

MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)

Discover Target: MKNK1

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 375.43	Molecular Weight (Monoisotopic): 375.1053	AlogP: 4.46	#Rotatable Bonds: 5
Polar Surface Area: 73.34	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 2.96	CX LogP: 4.74	CX LogD: 4.74
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.66	Np Likeness Score: -2.12

References

1. Teo T, Yang Y, Yu M, Basnet SK, Gillam T, Hou J, Schmid RM, Kumarasiri M, Diab S, Albrecht H, Sykes MJ, Wang S.. (2015) An integrated approach for discovery of highly potent and selective Mnk inhibitors: Screening, synthesis and SAR analysis., 103 [PMID:26408454] [10.1016/j.ejmech.2015.09.008]
2. (2013) Thienopyrimidines for pharmaceutical compositions,
3. (2014) Thienopyrimidines containing a substituted alkyl group for pharmaceutical compositions,
4. Jin X, Merrett J, Tong S, Flower B, Xie J, Yu R, Tian S, Gao L, Zhao J, Wang X, Jiang T, Proud CG.. (2019) Design, synthesis and activity of Mnk1 and Mnk2 selective inhibitors containing thieno[2,3-d]pyrimidine scaffold., 162 [PMID:30496989] [10.1016/j.ejmech.2018.10.070]

Source

Source(2):