ID: ALA4467303
Chembl Id: CHEMBL4467303
PubChem CID: 145420139
Max Phase: Preclinical
Molecular Formula: C13H13BrN2O2S
Molecular Weight: 341.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(CCCOc1ccccc1)Nc1ncc(Br)s1
Standard InChI: InChI=1S/C13H13BrN2O2S/c14-11-9-15-13(19-11)16-12(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16,17)
Standard InChI Key: GEZMQANETXSDBD-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: 341.23 | Molecular Weight (Monoisotopic): 339.9881 | AlogP: 3.70 | #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: 7.93 | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -1.84 |
| 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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