ID: ALA94487
Chembl Id: CHEMBL94487
PubChem CID: 9798540
Max Phase: Preclinical
Molecular Formula: C20H21N3O3
Molecular Weight: 351.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)no1
Standard InChI: InChI=1S/C20H21N3O3/c1-20(2,3)17-13-18(23-26-17)22-19(24)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,21,22,23,24)
Standard InChI Key: ANWRKPQVLGBTCG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 351.41 | Molecular Weight (Monoisotopic): 351.1583 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.27 | CX Basic pKa: ┄ | CX LogP: 5.04 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.50 |
| 1. 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] |
| 2. Khire UR, Bankston D, Barbosa J, Brittelli DR, Caringal Y, Carlson R, Dumas J, Gane T, Heald SL, Hibner B, Johnson JS, Katz ME, Kennure N, Kingery-Wood J, Lee W, Liu XG, Lowinger TB, McAlexander I, Monahan MK, Natero R, Renick J, Riedl B, Rong H, Sibley RN, Smith RA, Wolanin D.. (2004) Omega-carboxypyridyl substituted ureas as Raf kinase inhibitors: SAR of the amide substituent., 14 (3): [PMID:14741289] [10.1016/j.bmcl.2003.11.041] |
| 3. 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] |
| 4. 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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