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US9162991, 20a
ID: ALA3983505
Cas Number: 370839-59-1
PubChem CID: 10933895
Max Phase: Preclinical
Molecular Formula: C13H15NO4
Molecular Weight: 249.27
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H15NO4/c1-13(2,3)18-12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-9H,1-3H3/b9-6+
Standard InChI Key: SULXLGCTOCXWEE-RMKNXTFCSA-N
Molfile:
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2297 -5.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2277 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
13 16 1 0
16 17 2 0
16 18 1 0
M CHG 2 16 1 18 -1
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: 249.27 | Molecular Weight (Monoisotopic): 249.1001 | AlogP: 2.95 | #Rotatable Bonds: 3 |
Polar Surface Area: 69.44 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.51 | CX LogD: 3.51 |
Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.36 | Np Likeness Score: -0.39 |
References
1. (2015) Cinnamoyl inhibitors of transglutaminase, |