ID: ALA298348
Chembl Id: CHEMBL298348
Cas Number: 66264-83-3
PubChem CID: 7020342
Max Phase: Preclinical
Molecular Formula: C11H17NO
Molecular Weight: 179.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC[C@@H](C)N)cc1
Standard InChI: InChI=1S/C11H17NO/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4,12H2,1-2H3/t9-/m1/s1
Standard InChI Key: JMHAKVPFYWWNOW-SECBINFHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 179.26 | Molecular Weight (Monoisotopic): 179.1310 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.27 | CX LogP: 2.09 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.77 | Np Likeness Score: 0.02 |
| 1. Chattopadhyay SK, Srivastava S, Sashidhara KV, Tripathi AK, Bhattacharya AK, Negi AS.. (2004) Betuligenol derivative with growth inhibition and antifeedant activity., 14 (7): [PMID:15026059] [10.1016/j.bmcl.2004.01.040] |
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