The store will not work correctly when cookies are disabled.
US9394285, 183
ID: ALA3983982
PubChem CID: 89837211
Max Phase: Preclinical
Molecular Formula: C18H16ClNO4
Molecular Weight: 345.78
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(CO)Oc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
Standard InChI: InChI=1S/C18H16ClNO4/c1-10(9-21)24-12-4-2-11(3-5-12)13-6-14-15(18(22)23)8-20-17(14)7-16(13)19/h2-8,10,20-21H,9H2,1H3,(H,22,23)
Standard InChI Key: SYNZIFBMGCLIDX-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
5.4458 -5.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4870 -5.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7840 -6.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7804 -7.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -3.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 -3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 -1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 -3.7525 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
-0.3115 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 3.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4133 1.7530 0.0000 N 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
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 4.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 5.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 3.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
9 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 14 2 0
18 19 1 0
19 20 2 0
20 12 1 0
20 21 1 0
15 22 1 0
22 23 2 0
22 24 1 0
M END
Associated Targets(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 |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 345.78 | Molecular Weight (Monoisotopic): 345.0768 | AlogP: 3.95 | #Rotatable Bonds: 5 |
Polar Surface Area: 82.55 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.52 | CX Basic pKa: ┄ | CX LogP: 3.55 | CX LogD: 0.18 |
Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.20 |
References
1. (2016) Indole and indazole compounds that activate AMPK, |