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ID: ALA5281353
Max Phase: Preclinical
Molecular Formula: C19H17NO3
Molecular Weight: 307.35
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C2\Cc3cc4c(cc3C2=O)OCO4)cc1
Standard InChI: InChI=1S/C19H17NO3/c1-20(2)15-5-3-12(4-6-15)7-14-8-13-9-17-18(23-11-22-17)10-16(13)19(14)21/h3-7,9-10H,8,11H2,1-2H3/b14-7+
Standard InChI Key: SRSVEPKQGWUMRH-VGOFMYFVSA-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: 307.35 | Molecular Weight (Monoisotopic): 307.1208 | AlogP: 3.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.69 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.12 |
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):