| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275396
Max Phase: Preclinical
Molecular Formula: C20H29NO5
Molecular Weight: 363.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc(OC)c1OC
Standard InChI: InChI=1S/C20H29NO5/c1-21-9-8-13-6-5-7-16(15(13)12-21)26-20(22)14-10-17(23-2)19(25-4)18(11-14)24-3/h10-11,13,15-16H,5-9,12H2,1-4H3/t13-,15+,16-/m1/s1
Standard InChI Key: WKIBVCUQGIAFNQ-VNQPRFMTSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Associated Targets(non-human)
Heart 306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 363.45 | Molecular Weight (Monoisotopic): 363.2046 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.23 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 2.80 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: 0.53 |
References
| 1. Mathison IW, Morgan PH.. (1976) Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines., 19 (3): [PMID:1255662] [10.1021/jm00225a009] |
Source
Source(1):