ID: ALA4162897
Chembl Id: CHEMBL4162897
PubChem CID: 145957269
Max Phase: Preclinical
Molecular Formula: C17H24O3
Molecular Weight: 276.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@]12OC(=O)C=C1CCC1(C)C(C)=CC2CCC1C
Standard InChI: InChI=1S/C17H24O3/c1-11-5-6-13-9-12(2)16(11,3)8-7-14-10-15(18)20-17(13,14)19-4/h9-11,13H,5-8H2,1-4H3/t11?,13?,16?,17-/m1/s1
Standard InChI Key: LWZJCXOVWLLVGL-XBOYHZJJSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 276.38 | Molecular Weight (Monoisotopic): 276.1725 | AlogP: 3.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: 2.95 |
| 1. Torii M, Kato H, Hitora Y, Angkouw ED, Mangindaan REP, de Voogd NJ, Tsukamoto S.. (2017) Lamellodysidines A and B, Sesquiterpenes Isolated from the Marine Sponge Lamellodysidea herbacea., 80 (9): [PMID:28841316] [10.1021/acs.jnatprod.7b00610] |
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