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ID: ALA4759508
Max Phase: Preclinical
Molecular Formula: C19H20FNO6
Molecular Weight: 377.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H]2[C@H](O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1F
Standard InChI: InChI=1S/C19H20FNO6/c1-24-13-6-5-10(7-12(13)20)16-17(22)19(23)21(16)11-8-14(25-2)18(27-4)15(9-11)26-3/h5-9,16-17,22H,1-4H3/t16-,17-/m0/s1
Standard InChI Key: BCVUOCUOFIGDQG-IRXDYDNUSA-N
Associated Targets(Human)
MCF7 126967 Activities
HT-29 80576 Activities
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HEK-293T 167025 Activities
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Tubulin 5180 Activities
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UDP-glucuronosyltransferases (UGTs) 67 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 377.37 | Molecular Weight (Monoisotopic): 377.1275 | AlogP: 2.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.29 |
References
| 1. Malebari AM,Fayne D,Nathwani SM,O'Connell F,Noorani S,Twamley B,O'Boyle NM,O'Sullivan J,Zisterer DM,Meegan MJ. (2020) β-Lactams with antiproliferative and antiapoptotic activity in breast and chemoresistant colon cancer cells., 189 [PMID:31954879] [10.1016/j.ejmech.2020.112050] |
Source
Source(1):