| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3276825
Max Phase: Preclinical
Molecular Formula: C15H12N4O5
Molecular Weight: 328.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCCN(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc21
Standard InChI: InChI=1S/C15H12N4O5/c20-15-13-9-12(19(23)24)5-6-14(13)17(8-7-16-15)10-1-3-11(4-2-10)18(21)22/h1-6,9H,7-8H2,(H,16,20)
Standard InChI Key: REEZKTBPOSXDTL-UHFFFAOYSA-N
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: 328.28 | Molecular Weight (Monoisotopic): 328.0808 | AlogP: 2.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.05 |
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):