| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA356869
Max Phase: Preclinical
Molecular Formula: C14H11NO4
Molecular Weight: 257.25
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): 4-Nitrobenzyl Benzoate | Benzoic Acid 4-Nitro-Benzyl Ester
Synonyms from Alternative Forms(2):
Canonical SMILES: O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
Standard InChI: InChI=1S/C14H11NO4/c16-14(12-4-2-1-3-5-12)19-10-11-6-8-13(9-7-11)15(17)18/h1-9H,10H2
Standard InChI Key: CRTADXBPEXSZLH-UHFFFAOYSA-N
Associated Targets(Human)
DLD-1 17511 Activities
Associated Targets(non-human)
Type-1A angiotensin II receptor 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 257.25 | Molecular Weight (Monoisotopic): 257.0688 | AlogP: 2.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.44 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -0.89 |
References
| 1. Seitz LE, Suling WJ, Reynolds RC.. (2002) Synthesis and antimycobacterial activity of pyrazine and quinoxaline derivatives., 45 (25): [PMID:12459027] [10.1021/jm020310n] |
| 2. Ohno O, Ye M, Koyama T, Yazawa K, Mura E, Matsumoto H, Ichino T, Yamada K, Nakamura K, Ohno T, Yamaguchi K, Ishida J, Fukamizu A, Uemura D.. (2008) Inhibitory effects of benzyl benzoate and its derivatives on angiotensin II-induced hypertension., 16 (16): [PMID:18672373] [10.1016/j.bmc.2008.03.056] |
| 3. Sharma K, Sengupta K, Chakrapani H.. (2013) Nitroreductase-activated nitric oxide (NO) prodrugs., 23 (21): [PMID:24050886] [10.1016/j.bmcl.2013.08.066] |
| 4. 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
Source(1):