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S-((1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl)methyl)ethanethioate
ID: ALA4638365
PubChem CID: 156012618
Max Phase: Preclinical
Molecular Formula: C13H11Cl2NO3S
Molecular Weight: 332.21
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)SCC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
Standard InChI: InChI=1S/C13H11Cl2NO3S/c1-7(17)20-6-8-4-12(18)16(13(8)19)9-2-3-10(14)11(15)5-9/h2-3,5,8H,4,6H2,1H3
Standard InChI Key: IPALKXGCTNWFAH-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
5.5821 -2.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6683 -2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8284 -1.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 -1.6914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0032 -2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 -1.1296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4553 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6707 -1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6707 -0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4553 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7102 0.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7102 -2.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7652 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1777 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0027 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4152 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0027 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1777 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2402 -1.1296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.4152 0.2994 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
6 10 1 0
10 11 2 0
7 12 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
13 18 2 0
16 19 1 0
15 20 1 0
6 13 1 0
5 8 1 0
4 5 1 0
M END
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 |
Calculated Properties
Molecular Weight: 332.21 | Molecular Weight (Monoisotopic): 330.9837 | AlogP: 3.15 | #Rotatable Bonds: 3 |
Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: 2.45 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.03 |
References
1. Konstantinović J, Yahiaoui S, Alhayek A, Haupenthal J, Schönauer E, Andreas A, Kany AM, Müller R, Koehnke J, Berger FK, Bischoff M, Hartmann RW, Brandstetter H, Hirsch AKH.. (2020) N-Aryl-3-mercaptosuccinimides as Antivirulence Agents Targeting Pseudomonas aeruginosa Elastase and Clostridium Collagenases., 63 (15): [PMID:32470298] [10.1021/acs.jmedchem.0c00584] |