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ID: ALA4483629
Max Phase: Preclinical
Molecular Formula: C20H15ClN4
Molecular Weight: 346.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
Standard InChI: InChI=1S/C20H15ClN4/c21-20-24-17-11-6-10-16(14-7-2-1-3-8-14)18(17)19(25-20)23-13-15-9-4-5-12-22-15/h1-12H,13H2,(H,23,24,25)
Standard InChI Key: JSYVMXAHYRRFOQ-UHFFFAOYSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
KCNA5 Tclin Voltage-gated potassium channel subunit Kv1.5 (1353 Activities)
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Associated Targets(non-human)
Oryctolagus cuniculus (11301 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 346.82 | Molecular Weight (Monoisotopic): 346.0985 | AlogP: 4.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.39 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.28 |
References
| 1. Finlay HJ, Johnson JA, Lloyd JL, Jiang J, Neels J, Gunaga P, Banerjee A, Dhondi N, Chimalakonda A, Mandlekar S, Conder ML, Sale H, Xing D, Levesque P, Wexler RR.. (2016) Discovery of 5-Phenyl-N-(pyridin-2-ylmethyl)-2-(pyrimidin-5-yl)quinazolin-4-amine as a Potent I Kur Inhibitor., 7 (9): [PMID:27660686] [10.1021/acsmedchemlett.6b00117] |
Source
Source(1):