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4-(3,5-Dichlorophenoxy)-N-(5-methylthiazol-2-yl)butanamide
ID: ALA4538648
PubChem CID: 155549173
Max Phase: Preclinical
Molecular Formula: C14H14Cl2N2O2S
Molecular Weight: 345.25
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cnc(NC(=O)CCCOc2cc(Cl)cc(Cl)c2)s1
Standard InChI: InChI=1S/C14H14Cl2N2O2S/c1-9-8-17-14(21-9)18-13(19)3-2-4-20-12-6-10(15)5-11(16)7-12/h5-8H,2-4H2,1H3,(H,17,18,19)
Standard InChI Key: VKVUKAXKPPJBCN-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
31.6255 -17.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6244 -17.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3324 -18.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0421 -17.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0393 -17.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3306 -16.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9177 -16.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2101 -17.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5023 -16.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7947 -17.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0869 -16.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3793 -17.0795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.0867 -15.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6715 -16.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5848 -15.8600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25.7854 -15.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3769 -16.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9240 -17.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.4528 -14.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7454 -16.6636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
32.3322 -19.1241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
1 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 14 2 0
16 19 1 0
5 20 1 0
3 21 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: 345.25 | Molecular Weight (Monoisotopic): 344.0153 | AlogP: 4.56 | #Rotatable Bonds: 6 |
Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.08 | CX Basic pKa: 0.52 | CX LogP: 4.45 | CX LogD: 4.37 |
Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -2.06 |
References
1. Nguyen W, Jacobson J, Jarman KE, Jousset Sabroux H, Harty L, McMahon J, Lewin SR, Purcell DF, Sleebs BE.. (2019) Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models., 62 (10): [PMID:30973727] [10.1021/acs.jmedchem.9b00462] |