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ID: ALA3115632
Max Phase: Preclinical
Molecular Formula: C24H28ClNO2
Molecular Weight: 397.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]1(C)CC[C@@H]2C3=C1CC[C@@H](C)[C@]3(C)Cc1c2[nH]c2c(Cl)cccc12
Standard InChI: InChI=1S/C24H28ClNO2/c1-13-8-9-17-19-15(10-11-23(17,2)22(27)28-4)20-16(12-24(13,19)3)14-6-5-7-18(25)21(14)26-20/h5-7,13,15,26H,8-12H2,1-4H3/t13-,15-,23+,24+/m1/s1
Standard InChI Key: NZNCMRQZVQZBFZ-LEJWENHNSA-N
Associated Targets(Human)
WiDr 1835 Activities
T47D 39041 Activities
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A549 127892 Activities
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SW1573 1008 Activities
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HeLa 62764 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: 397.95 | Molecular Weight (Monoisotopic): 397.1809 | AlogP: 6.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: 1.44 |
References
| 1. Marcos IS, Moro RF, Costales I, Basabe P, Díez D, Gil A, Mollinedo F, Pérez-de la Rosa F, Pérez-Roth E, Padrón JM.. (2014) Synthesis and biological activity of polyalthenol and pentacyclindole analogues., 73 [PMID:24412720] [10.1016/j.ejmech.2013.12.012] |
Source
Source(1):