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ID: ALA3276820
Max Phase: Preclinical
Molecular Formula: C21H28IN3O
Molecular Weight: 338.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(C)CCCN1CCN(c2ccccc2)c2ccccc2C1=O.[I-]
Standard InChI: InChI=1S/C21H28N3O.HI/c1-24(2,3)17-9-14-22-15-16-23(18-10-5-4-6-11-18)20-13-8-7-12-19(20)21(22)25;/h4-8,10-13H,9,14-17H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: DBXGCGKOCWBWIR-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 |
|---|
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: 338.48 | Molecular Weight (Monoisotopic): 338.2227 | AlogP: 3.38 | #Rotatable Bonds: 5 |
| 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: -1.32 | CX LogD: -1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.48 |
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):