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3-((5-chlorobenzo[d]thiazol-2-yl)methoxy)-2,6-difluorobenzenesulfonamide
ID: ALA4091815
PubChem CID: 74762761
Max Phase: Preclinical
Molecular Formula: C14H9ClF2N2O3S2
Molecular Weight: 390.82
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NS(=O)(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
Standard InChI: InChI=1S/C14H9ClF2N2O3S2/c15-7-1-4-11-9(5-7)19-12(23-11)6-22-10-3-2-8(16)14(13(10)17)24(18,20)21/h1-5H,6H2,(H2,18,20,21)
Standard InChI Key: JTMBNELIEPQCNX-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
9.7279 -10.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0221 -11.2261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.7324 -11.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 -8.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 -9.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 -9.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 -8.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 -8.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 -9.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 -9.7698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3496 -9.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8654 -8.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9611 -8.2876 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1668 -9.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5756 -9.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3928 -9.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7989 -10.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6153 -10.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0245 -9.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6112 -9.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7962 -9.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3888 -11.2276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8417 -9.8111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.6151 -11.9363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 8 1 0
4 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
17 22 1 0
19 23 1 0
18 2 1 0
2 24 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: 390.82 | Molecular Weight (Monoisotopic): 389.9711 | AlogP: 3.45 | #Rotatable Bonds: 4 |
Polar Surface Area: 82.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.20 | CX Basic pKa: 1.11 | CX LogP: 3.25 | CX LogD: 2.91 |
Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -2.30 |
References
1. Hu Z, Zhang S, Zhou W, Ma X, Xiang G.. (2017) Synthesis and antibacterial activity of 3-benzylamide derivatives as FtsZ inhibitors., 27 (8): [PMID:28285910] [10.1016/j.bmcl.2017.02.032] |