ID: ALA104985
Chembl Id: CHEMBL104985
PubChem CID: 9795675
Max Phase: Preclinical
Molecular Formula: C14H18ClN3O
Molecular Weight: 279.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cl)cc2nc(N3CCCN(C)CC3)oc12
Standard InChI: InChI=1S/C14H18ClN3O/c1-10-8-11(15)9-12-13(10)19-14(16-12)18-5-3-4-17(2)6-7-18/h8-9H,3-7H2,1-2H3
Standard InChI Key: HUKVXBOLNLWFQV-UHFFFAOYSA-N
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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: 279.77 | Molecular Weight (Monoisotopic): 279.1138 | AlogP: 2.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.42 | CX LogP: 3.14 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.57 |
| 1. Sato Y, Yamada M, Yoshida S, Soneda T, Ishikawa M, Nizato T, Suzuki K, Konno F.. (1998) Benzoxazole derivatives as novel 5-HT3 receptor partial agonists in the gut., 41 (16): [PMID:9685241] [10.1021/jm9801004] |
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