ID: ALA2093828
Chembl Id: CHEMBL2093828
PubChem CID: 18577351
Max Phase: Preclinical
Molecular Formula: C22H27N3O2S2
Molecular Weight: 429.61
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82507 | CHEMBL2093828|TDR82507
Canonical SMILES: COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3SC)nc12
Standard InChI: InChI=1S/C22H27N3O2S2/c1-15-11-12-17(27-4)19-20(15)29-22(23-19)25(14-8-13-24(2)3)21(26)16-9-6-7-10-18(16)28-5/h6-7,9-12H,8,13-14H2,1-5H3
Standard InChI Key: HXACIEMLSIKNOI-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: 429.61 | Molecular Weight (Monoisotopic): 429.1545 | AlogP: 4.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 45.67 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 4.82 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.99 |
| 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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