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N-(4-((4-Bromobenzyl)amino)-2-chlorophenyl)-5-chloro-2-hydroxybenzamide
ID: ALA4764963
PubChem CID: 162661131
Max Phase: Preclinical
Molecular Formula: C20H15BrCl2N2O2
Molecular Weight: 466.16
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1ccc(NCc2ccc(Br)cc2)cc1Cl)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C20H15BrCl2N2O2/c21-13-3-1-12(2-4-13)11-24-15-6-7-18(17(23)10-15)25-20(27)16-9-14(22)5-8-19(16)26/h1-10,24,26H,11H2,(H,25,27)
Standard InChI Key: FJFQDIKADDYFDV-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
10.4864 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7840 -9.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0683 -9.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3659 -9.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3751 -10.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0866 -10.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7931 -10.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4772 -8.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1979 -9.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0633 -8.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0958 -11.4921 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.9003 -9.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6118 -9.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3184 -8.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3092 -8.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5935 -7.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8911 -8.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6210 -10.2295 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.0116 -7.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7231 -8.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4255 -7.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1371 -8.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8394 -7.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8344 -6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1187 -6.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4164 -6.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5392 -6.5031 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
2 7 2 0
1 8 2 0
1 9 1 0
3 10 1 0
6 11 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
12 17 2 0
13 18 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
21 26 2 0
19 20 1 0
15 19 1 0
9 12 1 0
24 27 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 |
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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: 466.16 | Molecular Weight (Monoisotopic): 463.9694 | AlogP: 6.33 | #Rotatable Bonds: 5 |
Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 7.39 | CX Basic pKa: 3.45 | CX LogP: 5.94 | CX LogD: 5.63 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -1.57 |
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] |