ID: ALA4228016
Chembl Id: CHEMBL4228016
PubChem CID: 145969558
Max Phase: Preclinical
Molecular Formula: C14H19Cl6NO2
Molecular Weight: 446.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)/C=C/[C@H](C)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C14H19Cl6NO2/c1-4-11(22)10(7-9(3)14(18,19)20)21-12(23)6-5-8(2)13(15,16)17/h5-6,8-10H,4,7H2,1-3H3,(H,21,23)/b6-5+/t8-,9-,10-/m0/s1
Standard InChI Key: ZQVVKTNITFQVMX-JKNZDJNPSA-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: 446.03 | Molecular Weight (Monoisotopic): 442.9547 | AlogP: 5.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.98 | CX Basic pKa: ┄ | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: 0.54 |
| 1. Kapojos MM, Abdjul DB, Yamazaki H, Ohshiro T, Rotinsulu H, Wewengkang DS, Sumilat DA, Tomoda H, Namikoshi M, Uchida R.. (2018) Callyspongiamides A and B, sterol O-acyltransferase inhibitors, from the Indonesian marine sponge Callyspongia sp., 28 (10): [PMID:29631961] [10.1016/j.bmcl.2018.03.077] |
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