ID: ALA54254
Chembl Id: CHEMBL54254
Cas Number: 149488-99-3
PubChem CID: 2735583
Max Phase: Preclinical
Molecular Formula: C9H12BrNO
Molecular Weight: 230.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Br)cc1CCN
Standard InChI: InChI=1S/C9H12BrNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4-5,11H2,1H3
Standard InChI Key: VYKUQILPLBAETB-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: 230.10 | Molecular Weight (Monoisotopic): 229.0102 | AlogP: 1.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.69 | CX LogP: 2.00 | CX LogD: -0.22 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.86 | Np Likeness Score: -0.28 |
| 1. Garratt PJ, Travard S, Vonhoff S, Tsotinis A, Sugden D.. (1996) Mapping the melatonin receptor. 4. Comparison of the binding affinities of a series of substituted phenylalkyl amides., 39 (9): [PMID:8627603] [10.1021/jm9508189] |
| 2. Rangisetty JB, Dukat M, Dowd CS, Herrick-Davis K, DuPre A, Gadepalli S, Teitler M, Kelley CR, Sharif NA, Glennon RA.. (2001) 1-[2-methoxy-5-(3-phenylpropyl)]-2-aminopropane unexpectedly shows 5-HT(2A) serotonin receptor affinity and antagonist character., 44 (20): [PMID:11563927] [10.1021/jm0100739] |
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