ID: ALA3742408
Chembl Id: CHEMBL3742408
Cas Number: 6269-46-1
PubChem CID: 95763
Max Phase: Preclinical
Molecular Formula: C13H8ClNS
Molecular Weight: 245.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccccc1-c1nc2ccccc2s1
Standard InChI: InChI=1S/C13H8ClNS/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H
Standard InChI Key: KVYZTLUBKLUONP-UHFFFAOYSA-N
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| 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 |
| 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: 245.73 | Molecular Weight (Monoisotopic): 245.0066 | AlogP: 4.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.83 | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.61 | Np Likeness Score: -2.09 |
| 1. Chhabra M, Sinha S, Banerjee S, Paira P.. (2016) An efficient green synthesis of 2-arylbenzothiazole analogues as potent antibacterial and anticancer agents., 26 (1): [PMID:26590102] [10.1016/j.bmcl.2015.10.087] |
| 2. Jiao P,Wang Y,Mao B,Wang B,Zhong Y,Jin H,Zhang L,Zhang L,Liu Z. (2020) Discovery of 2-(2-aminobenzo[d]thiazol-6-yl) benzo[d]oxazol-5-amine derivatives that regulated HPV relevant cellular pathway and prevented cervical cancer from abnormal proliferation., 204 [PMID:32739649] [10.1016/j.ejmech.2020.112556] |
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