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ID: ALA3276826
Max Phase: Preclinical
Molecular Formula: C15H14N4O3
Molecular Weight: 298.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2c(c1)C(=O)NCCN2c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C15H14N4O3/c16-10-1-6-14-13(9-10)15(20)17-7-8-18(14)11-2-4-12(5-3-11)19(21)22/h1-6,9H,7-8,16H2,(H,17,20)
Standard InChI Key: QVOGPWZDAAMKBS-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: 298.30 | Molecular Weight (Monoisotopic): 298.1066 | AlogP: 2.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.00 | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -1.07 |
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):