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(8-hydroxyquinolin-5-yl)methyl acetate
ID: ALA3274778
Cas Number: 58370-96-0
PubChem CID: 279625
Max Phase: Preclinical
Molecular Formula: C12H11NO3
Molecular Weight: 217.22
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)OCc1ccc(O)c2ncccc12
Standard InChI: InChI=1S/C12H11NO3/c1-8(14)16-7-9-4-5-11(15)12-10(9)3-2-6-13-12/h2-6,15H,7H2,1H3
Standard InChI Key: USZNMYUVICAVDO-UHFFFAOYSA-N
Molfile:
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
19.0850 -7.2401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7967 -7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7967 -8.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0850 -8.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3691 -8.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6532 -8.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9415 -8.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9415 -7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6532 -7.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3691 -7.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6532 -6.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6522 -9.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9372 -10.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9361 -10.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2212 -11.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6501 -11.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
1 10 1 0
5 10 1 0
9 11 1 0
6 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
M END
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 217.22 | Molecular Weight (Monoisotopic): 217.0739 | AlogP: 2.00 | #Rotatable Bonds: 2 |
Polar Surface Area: 59.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.81 | CX Basic pKa: 4.43 | CX LogP: 1.50 | CX LogD: 1.48 |
Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: 0.10 |
References
1. Borchardt RT, Thakker DR, Warner VD, Mirth DB, Sane JN.. (1976) Catechol O-methyltransferase. 8. Structure-activity relationships for inhibtion by 8-hydroxyquinolines., 19 (4): [PMID:817025] [10.1021/jm00226a025] |