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ID: ALA3276823
Max Phase: Preclinical
Molecular Formula: C22H28IN3O
Molecular Weight: 350.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(CCN2CCN(c3ccccc3)c3ccccc3C2=O)CCCC1.[I-]
Standard InChI: InChI=1S/C22H28N3O.HI/c1-25(16-7-8-17-25)18-15-23-13-14-24(19-9-3-2-4-10-19)21-12-6-5-11-20(21)22(23)26;/h2-6,9-12H,7-8,13-18H2,1H3;1H/q+1;/p-1
Standard InChI Key: SBKFSILQHWIHKZ-UHFFFAOYSA-M
Associated Targets(non-human)
Mus musculus 284745 Activities
Ileum 856 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: 350.49 | Molecular Weight (Monoisotopic): 350.2227 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.97 | CX LogD: -0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.60 |
References
| 1. Bagolini C, de Witt P, Pacifici L, Ramacci MT.. (1978) Synthesis and pharmacological activity and some derivatives of 1-phenyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one., 21 (5): [PMID:26804] [10.1021/jm00203a015] |
Source
Source(1):