ID: ALA509797
Chembl Id: CHEMBL509797
PubChem CID: 11413968
Max Phase: Preclinical
Molecular Formula: C14H16O4
Molecular Weight: 248.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C/C=C/C(=O)c1c(C)c(O)c(O)c(C)c1O
Standard InChI: InChI=1S/C14H16O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16-18H,1-3H3/b5-4+,7-6+
Standard InChI Key: HTOGTGFTMLQGFO-YTXTXJHMSA-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: 248.28 | Molecular Weight (Monoisotopic): 248.1049 | AlogP: 2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.89 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.25 | Np Likeness Score: 1.52 |
| 1. Maskey RP, Grün-Wollny I, Laatsch H.. (2005) Sorbicillin analogues and related dimeric compounds from Penicillium notatum., 68 (6): [PMID:15974609] [10.1021/np040137t] |
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