ID: ALA1774733
Chembl Id: CHEMBL1774733
PubChem CID: 52952995
Max Phase: Preclinical
Molecular Formula: C19H21IN2O2
Molecular Weight: 436.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [125I]c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
Standard InChI: InChI=1S/C19H21IN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2/i20-2
Standard InChI Key: CTMBOCXKPWJSCS-STTHPYEQSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 436.29 | Molecular Weight (Monoisotopic): 436.0648 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.84 | CX LogP: 4.04 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.02 |
| 1. Li ZJ, Ren HY, Cui MC, Deuther-Conrad W, Tang RK, Steinbach J, Brust P, Liu BL, Jia HM.. (2011) Synthesis and biological evaluation of novel 4-benzylpiperazine ligands for sigma-1 receptor imaging., 19 (9): [PMID:21481592] [10.1016/j.bmc.2011.03.037] |
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