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ID: ALA2023824
Max Phase: Preclinical
Molecular Formula: C29H38N2
Molecular Weight: 414.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
Standard InChI: InChI=1S/C29H38N2/c1-2-30-12-14-31(15-13-30)27-10-8-26(9-11-27)28(25-6-4-3-5-7-25)29-19-22-16-23(20-29)18-24(17-22)21-29/h3-11,22-24,28H,2,12-21H2,1H3
Standard InChI Key: YVRGGVNLKYVRQU-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
HCT-15 51914 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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IGROV-1 47897 Activities
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OVCAR-5 45555 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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U-251 51189 Activities
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NCI-H460 60772 Activities
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DMS-114 15429 Activities
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NCI-H69 709 Activities
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H69AR 106 Activities
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HL-60(TB) 4309 Activities
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BXPC-3 2997 Activities
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SK-HEP1 1155 Activities
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LOX IMVI 44321 Activities
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HUVEC 11049 Activities
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NHDF 1164 Activities
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Sigma opioid receptor 6358 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
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Mechanisms of Action
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Properties
| Molecular Weight: 414.64 | Molecular Weight (Monoisotopic): 414.3035 | AlogP: 6.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.21 | CX LogP: 6.50 | CX LogD: 5.63 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.82 |
References
| 1. Riganas S, Papanastasiou I, Foscolos GB, Tsotinis A, Bourguignon JJ, Serin G, Mirjolet JF, Dimas K, Kourafalos VN, Eleutheriades A, Moutsos VI, Khan H, Georgakopoulou S, Zaniou A, Prassa M, Theodoropoulou M, Pondiki S, Vamvakides A.. (2012) Synthesis, σ₁, σ₂-receptors binding affinity and antiproliferative action of new C1-substituted adamantanes., 20 (10): [PMID:22512908] [10.1016/j.bmc.2012.03.038] |
Source
Source(1):