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ID: ALA461199
Max Phase: Preclinical
Molecular Formula: C22H23ClO3
Molecular Weight: 370.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(c2cc(-c3ccc(/C=C/C(=O)O)cc3Cl)ccc2O)CCCCC1
Standard InChI: InChI=1S/C22H23ClO3/c1-22(11-3-2-4-12-22)18-14-16(7-9-20(18)24)17-8-5-15(13-19(17)23)6-10-21(25)26/h5-10,13-14,24H,2-4,11-12H2,1H3,(H,25,26)/b10-6+
Standard InChI Key: SPCYQAVBCOCHLI-UXBLZVDNSA-N
Associated Targets(Human)
Nuclear receptor subfamily 0 group B member 2 24 Activities
KG-1 867 Activities
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DU-145 51482 Activities
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MDA-MB-231 73002 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Molecule Features
| 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 |
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: 370.88 | Molecular Weight (Monoisotopic): 370.1336 | AlogP: 6.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 6.50 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 0.50 |
References
| 1. Dawson MI, Xia Z, Jiang T, Ye M, Fontana JA, Farhana L, Patel B, Xue LP, Bhuiyan M, Pellicciari R, Macchiarulo A, Nuti R, Zhang XK, Han YH, Tautz L, Hobbs PD, Jong L, Waleh N, Chao WR, Feng GS, Pang Y, Su Y.. (2008) Adamantyl-substituted retinoid-derived molecules that interact with the orphan nuclear receptor small heterodimer partner: effects of replacing the 1-adamantyl or hydroxyl group on inhibition of cancer cell growth, induction of cancer cell apoptosis, and inhibition of SRC homology 2 domain-containing protein tyrosine phosphatase-2 activity., 51 (18): [PMID:18759424] [10.1021/jm800456k] |
Source
Source(1):