ID: ALA2093823
Chembl Id: CHEMBL2093823
Cas Number: 886905-21-1
PubChem CID: 18576685
Max Phase: Preclinical
Molecular Formula: C22H19N3OS2
Molecular Weight: 405.55
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82349 | 886905-21-1|N-(benzo[d]thiazol-2-yl)-3-(phenylthio)-N-(pyridin-2-ylmethyl)propanamide|N-(1,3-benzothiazol-2-yl)-3-(phenylsulfanyl)-N-[(pyridin-2-yl)methyl]propanamide|CHEMBL2093823|TDR82349|AKOS024665683|F2635-0597|N-(1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
Canonical SMILES: O=C(CCSc1ccccc1)N(Cc1ccccn1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C22H19N3OS2/c26-21(13-15-27-18-9-2-1-3-10-18)25(16-17-8-6-7-14-23-17)22-24-19-11-4-5-12-20(19)28-22/h1-12,14H,13,15-16H2
Standard InChI Key: JZTKHJASCDUUSU-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: 405.55 | Molecular Weight (Monoisotopic): 405.0970 | AlogP: 5.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.12 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -2.51 |
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
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