The store will not work correctly when cookies are disabled.
5-Chloro-N-(2-chloro-4-((4-Hydroxy-2-methylbutan-2-yl)-amino)phenyl)-2-hydroxybenzamide
ID: ALA4789840
PubChem CID: 162670063
Max Phase: Preclinical
Molecular Formula: C18H20Cl2N2O3
Molecular Weight: 383.28
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(CCO)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1
Standard InChI: InChI=1S/C18H20Cl2N2O3/c1-18(2,7-8-23)22-12-4-5-15(14(20)10-12)21-17(25)13-9-11(19)3-6-16(13)24/h3-6,9-10,22-24H,7-8H2,1-2H3,(H,21,25)
Standard InChI Key: JPCDXPSOXNWKOD-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
11.9318 -6.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3540 -6.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1469 -6.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 -7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4016 -7.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6926 -7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 -7.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 -8.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6926 -9.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4017 -8.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 -6.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8198 -7.8615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6926 -6.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5248 -7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2339 -7.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9388 -7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9388 -6.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2339 -6.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5248 -6.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6479 -6.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3570 -7.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0661 -7.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0661 -8.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2339 -8.6787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6926 -9.9045 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
5 10 2 0
4 11 2 0
4 12 1 0
6 13 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
14 19 2 0
2 21 1 0
21 22 1 0
22 23 1 0
20 2 1 0
17 20 1 0
15 24 1 0
12 14 1 0
9 25 1 0
M END
Associated Targets(Human)
Associated Targets(non-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 |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 383.28 | Molecular Weight (Monoisotopic): 382.0851 | AlogP: 4.52 | #Rotatable Bonds: 6 |
Polar Surface Area: 81.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.39 | CX Basic pKa: 4.43 | CX LogP: 3.51 | CX LogD: 3.21 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.23 |
References
1. Xu J,Berastegui-Cabrera J,Ye N,Carretero-Ledesma M,Pachón-Díaz J,Chen H,Pachón-Ibáñez ME,Sánchez-Céspedes J,Zhou J. (2020) Discovery of Novel Substituted N-(4-Amino-2-chlorophenyl)-5-chloro-2-hydroxybenzamide Analogues as Potent Human Adenovirus Inhibitors., 63 (21): [PMID:33112138] [10.1021/acs.jmedchem.0c01226] |