ID: ALA153580
Max Phase: Preclinical
Molecular Formula: C7H7NO3
Molecular Weight: 153.14
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Paranitrobenzyl Alcohol
Synonyms from Alternative Forms(1):
Canonical SMILES: O=[N+]([O-])c1ccc(CO)cc1
Standard InChI: InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
Standard InChI Key: JKTYGPATCNUWKN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 153.14 | Molecular Weight (Monoisotopic): 153.0426 | AlogP: 1.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.51 | Np Likeness Score: -0.70 |
| 1. Sharma V, Duffel MW.. (2002) Comparative molecular field analysis of substrates for an aryl sulfotransferase based on catalytic mechanism and protein homology modeling., 45 (25): [PMID:12459019] [10.1021/jm010481c] |
| 2. Teicher BA, Sartorelli AC.. (1980) Nitrobenzyl halides and carbamates as prototype bioreductive alkylating agents., 23 (8): [PMID:7190617] [10.1021/jm00182a027] |
| 3. Green KD, Fosso MY, Mayhoub AS, Garneau-Tsodikova S.. (2019) Investigating the promiscuity of the chloramphenicol nitroreductase from Haemophilus influenzae towards the reduction of 4-nitrobenzene derivatives., 29 (9): [PMID:30826292] [10.1016/j.bmcl.2019.02.025] |
Source(1):
