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ID: ALA5278689
Max Phase: Preclinical
Molecular Formula: C19H13N3O3
Molecular Weight: 331.33
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(-n3cncn3)cc2)Cc2cc3c(cc21)OCO3
Standard InChI: InChI=1S/C19H13N3O3/c23-19-14(6-13-7-17-18(8-16(13)19)25-11-24-17)5-12-1-3-15(4-2-12)22-10-20-9-21-22/h1-5,7-10H,6,11H2/b14-5+
Standard InChI Key: LPAPKVGSLDISSJ-LHHJGKSTSA-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: 331.33 | Molecular Weight (Monoisotopic): 331.0957 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.24 | 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: 1.56 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.86 |
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):