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ID: ALA5284615
Max Phase: Preclinical
Molecular Formula: C23H23NO5
Molecular Weight: 393.44
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)Cc2cc3c(cc21)OCO3
Standard InChI: InChI=1S/C23H23NO5/c25-23-18(12-17-13-21-22(14-20(17)23)29-15-28-21)11-16-1-3-19(4-2-16)27-10-7-24-5-8-26-9-6-24/h1-4,11,13-14H,5-10,12,15H2/b18-11+
Standard InChI Key: VWIPVRYNEVNROZ-WOJGMQOQSA-N
Associated Targets(Human)
A549 (127892 Activities)
CCD 19Lu (25 Activities)
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PANC-1 (6144 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CTSD Tchem Cathepsin D (3201 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: 393.44 | Molecular Weight (Monoisotopic): 393.1576 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.65 | CX LogP: 3.16 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -0.56 |
References
| 1. Altıntop MD, Özdemir A, Temel HE, Demir Cevizlidere B, Sever B, Kaplancıklı ZA, Akalın Çiftçi G.. (2022) Design, synthesis and biological evaluation of a new series of arylidene indanones as small molecules for targeted therapy of non-small cell lung carcinoma and prostate cancer., 244 [PMID:36270087] [10.1016/j.ejmech.2022.114851] |
Source
Source(1):