ID: ALA3134409
Chembl Id: CHEMBL3134409
PubChem CID: 13354153
Max Phase: Preclinical
Molecular Formula: C18H20
Molecular Weight: 236.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C)c(/C=C/c2cc(C)ccc2C)c1
Standard InChI: InChI=1S/C18H20/c1-13-5-7-15(3)17(11-13)9-10-18-12-14(2)6-8-16(18)4/h5-12H,1-4H3/b10-9+
Standard InChI Key: WELLRJIWOYUIFH-MDZDMXLPSA-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: 236.36 | Molecular Weight (Monoisotopic): 236.1565 | AlogP: 5.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.37 | CX LogD: 6.37 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -0.35 |
| 1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D.. (2013) Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors., 4 (12): [PMID:24363888] [10.1039/c3md00238a] |
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