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ID: ALA3115626
Max Phase: Preclinical
Molecular Formula: C24H29NO2
Molecular Weight: 363.50
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]c2ccccc12
Standard InChI: InChI=1S/C24H29NO2/c1-14-9-10-18-20-16(11-12-23(18,2)22(26)27-4)21-17(13-24(14,20)3)15-7-5-6-8-19(15)25-21/h5-8,14,16,25H,9-13H2,1-4H3/t14-,16-,23+,24+/m1/s1
Standard InChI Key: XPFSJOVNWXUTJG-BPVBZVLVSA-N
Associated Targets(Human)
SW1573 1008 Activities
A549 127892 Activities
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WiDr 1835 Activities
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T47D 39041 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: 363.50 | Molecular Weight (Monoisotopic): 363.2198 | AlogP: 5.51 | #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: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: 1.81 |
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):