ID: ALA4227559
Chembl Id: CHEMBL4227559
PubChem CID: 45140270
Max Phase: Preclinical
Molecular Formula: C14H20Cl6N2O2
Molecular Weight: 461.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](C[C@H]1C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C14H20Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1
Standard InChI Key: FAXNAEOPEXUENY-XKNYDFJKSA-N
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| Natural Product: Yes | 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: 461.04 | Molecular Weight (Monoisotopic): 457.9656 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: 0.41 |
| 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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