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3-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)-N-ethylpropanamide
ID: ALA4534779
PubChem CID: 67355557
Max Phase: Preclinical
Molecular Formula: C12H16BNO3
Molecular Weight: 233.08
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CCNC(=O)CCc1cccc2c1B(O)OC2
Standard InChI: InChI=1S/C12H16BNO3/c1-2-14-11(15)7-6-9-4-3-5-10-8-17-13(16)12(9)10/h3-5,16H,2,6-8H2,1H3,(H,14,15)
Standard InChI Key: RQPPFTWGWWNIIX-UHFFFAOYSA-N
Molfile:
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
8.0178 -4.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0166 -4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7247 -5.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7229 -3.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4315 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4363 -4.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2163 -5.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6937 -4.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2086 -3.8084 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
10.4566 -3.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7205 -2.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0115 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 -1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3002 -1.2132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7156 -1.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5937 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 5 1 0
9 10 1 0
4 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
14 16 1 0
16 17 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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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Calculated Properties
Molecular Weight: 233.08 | Molecular Weight (Monoisotopic): 233.1223 | AlogP: ┄ | #Rotatable Bonds: ┄ |
Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
References
1. Zhang J, Zhang J, Hao G, Xin W, Yang F, Zhu M, Zhou H.. (2019) Design, Synthesis, and Structure-Activity Relationship of 7-Propanamide Benzoxaboroles as Potent Anticancer Agents., 62 (14): [PMID:31264855] [10.1021/acs.jmedchem.9b00736] |