5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid methyl ester

Names and Identifiers

Canonical SMILES: COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1

Standard InChI: InChI=1S/C18H22N2O3S/c1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5/h6-10H,1-5H3,(H2,19,20,22)

Standard InChI Key: HXUFSIDDYWPGJO-UHFFFAOYSA-N

Parent:

ALA279377
5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid methyl ester

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

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

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

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

SW1353 (113 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: 346.45	Molecular Weight (Monoisotopic): 346.1351	AlogP: 4.78	#Rotatable Bonds: 3
Polar Surface Area: 67.43	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.68	CX Basic pKa: ┄	CX LogP: 5.88	CX LogD: 5.88
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.79	Np Likeness Score: -1.46

1. Redman AM, Johnson JS, Dally R, Swartz S, Wild H, Paulsen H, Caringal Y, Gunn D, Renick J, Osterhout M, Kingery-Wood J, Smith RA, Lee W, Dumas J, Wilhelm SM, Housley TJ, Bhargava A, Ranges GE, Shrikhande A, Young D, Bombara M, Scott WJ.. (2001) p38 kinase inhibitors for the treatment of arthritis and osteoporosis: thienyl, furyl, and pyrrolyl ureas., 11 (1): [PMID:11140741] [10.1016/s0960-894x(00)00574-6]
2. Smith RA, Barbosa J, Blum CL, Bobko MA, Caringal YV, Dally R, Johnson JS, Katz ME, Kennure N, Kingery-Wood J, Lee W, Lowinger TB, Lyons J, Marsh V, Rogers DH, Swartz S, Walling T, Wild H.. (2001) Discovery of heterocyclic ureas as a new class of raf kinase inhibitors: identification of a second generation lead by a combinatorial chemistry approach., 11 (20): [PMID:11591521] [10.1016/s0960-894x(01)00571-6]
3. Zhu T, Jiao Y, Chen YD, Wang X, Li HF, Zhang LY, Lu T.. (2008) Pharmacophore identification of Raf-1 kinase inhibitors., 18 (7): [PMID:18346893] [10.1016/j.bmcl.2008.02.068]
4. Li HF, Lu T, Zhu T, Jiang YJ, Rao SS, Hu LY, Xin BT, Chen YD.. (2009) Virtual screening for Raf-1 kinase inhibitors based on pharmacophore model of substituted ureas., 44 (3): [PMID:18947905] [10.1016/j.ejmech.2008.09.016]
5. Saha D, Ryan KR, Lakkaniga NR, Acharya B, Garcia NG, Smith EL, Frett B.. (2021) Targeting Rearranged during Transfection in Cancer: A Perspective on Small-Molecule Inhibitors and Their Clinical Development., 64 (16.0): [PMID:34402300] [10.1021/acs.jmedchem.0c02167]

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