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ID: ALA4168354
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O5
Molecular Weight: 444.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CCn1cnc3cc(Cl)c([N+](=O)[O-])cc3c1=O)CC2
Standard InChI: InChI=1S/C21H21ClN4O5/c1-30-19-7-13-3-4-24(11-14(13)8-20(19)31-2)5-6-25-12-23-17-10-16(22)18(26(28)29)9-15(17)21(25)27/h7-10,12H,3-6,11H2,1-2H3
Standard InChI Key: LNKMPDXPAMYMTC-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 Activities
KYSE-140 139 Activities
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Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
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Sigma intracellular receptor 2 922 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: 444.88 | Molecular Weight (Monoisotopic): 444.1200 | AlogP: 3.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.73 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.68 | CX LogP: 2.96 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.28 |
References
| 1. Sun YT, Wang GF, Yang YQ, Jin F, Wang Y, Xie XY, Mach RH, Huang YS.. (2018) Synthesis and pharmacological evaluation of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline derivatives as sigma-2 receptor ligands., 147 [PMID:29438891] [10.1016/j.ejmech.2017.11.016] |
Source
Source(1):