ID: ALA3740034
Chembl Id: CHEMBL3740034
PubChem CID: 127041094
Max Phase: Preclinical
Molecular Formula: C23H17FN2O3
Molecular Weight: 388.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(NC(c2ccc(F)cc2)c2ccc3cccnc3c2O)cc1
Standard InChI: InChI=1S/C23H17FN2O3/c24-17-8-3-15(4-9-17)20(26-18-10-5-16(6-11-18)23(28)29)19-12-7-14-2-1-13-25-21(14)22(19)27/h1-13,20,26-27H,(H,28,29)
Standard InChI Key: NTZWCBKEWMKKBJ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 388.40 | Molecular Weight (Monoisotopic): 388.1223 | AlogP: 4.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.45 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.90 | CX Basic pKa: 4.26 | CX LogP: 4.04 | CX LogD: 1.95 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.12 |
| 1. Mohammed I, Hampton SE, Ashall L, Hildebrandt ER, Kutlik RA, Manandhar SP, Floyd BJ, Smith HE, Dozier JK, Distefano MD, Schmidt WK, Dore TM.. (2016) 8-Hydroxyquinoline-based inhibitors of the Rce1 protease disrupt Ras membrane localization in human cells., 24 (2): [PMID:26706114] [10.1016/j.bmc.2015.11.043] |
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