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ID: ALA5271594
Max Phase: Preclinical
Molecular Formula: C23H34O5
Molecular Weight: 390.52
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c(c(OC)c1OC)[C@H](C)C[C@@H](O)[C@H]2[C@@H](C)CCC=C(C)C
Standard InChI: InChI=1S/C23H34O5/c1-13(2)9-8-10-14(3)19-16-12-17(23(25)28-7)21(26-5)22(27-6)20(16)15(4)11-18(19)24/h9,12,14-15,18-19,24H,8,10-11H2,1-7H3/t14-,15+,18+,19-/m0/s1
Standard InChI Key: DFSZRMLMJHCTHC-SFUIVIKGSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Haemonchus contortus 724 Activities
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Plasmodium falciparum 966862 Activities
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Human immunodeficiency virus 1 70413 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 390.52 | Molecular Weight (Monoisotopic): 390.2406 | AlogP: 4.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: 1.69 |
References
| 1. Zhang C, Lum KY, Taki AC, Gasser RB, Byrne JJ, Montaner LJ, Tietjen I, Avery VM, Davis RA.. (2023) Using a Bioactive Eremophila-Derived Serrulatane Scaffold to Generate a Unique Carbamate Library for Anti-infective Evaluations., 86 (3): [PMID:36799121] [10.1021/acs.jnatprod.2c01041] |
Source
Source(1):