ID: ALA4446565
Chembl Id: CHEMBL4446565
PubChem CID: 155518767
Max Phase: Preclinical
Molecular Formula: C14H12ClN3O2S
Molecular Weight: 321.79
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1cnc(NC(=O)CCCOc2cccc(Cl)c2)s1
Standard InChI: InChI=1S/C14H12ClN3O2S/c15-10-3-1-4-11(7-10)20-6-2-5-13(19)18-14-17-9-12(8-16)21-14/h1,3-4,7,9H,2,5-6H2,(H,17,18,19)
Standard InChI Key: ZPCRELNDAGUJMQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 321.79 | Molecular Weight (Monoisotopic): 321.0339 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.93 | CX Basic pKa: ┄ | CX LogP: 3.19 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -2.18 |
| 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] |
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