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ID: ALA4853795
Max Phase: Preclinical
Molecular Formula: C20H20ClN3OS2
Molecular Weight: 382.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[n+]1ccccc1/C=c1\s/c(=C2/Sc3ccccc3N2C)c(=O)n1C.[Cl-]
Standard InChI: InChI=1S/C20H20N3OS2.ClH/c1-4-23-12-8-7-9-14(23)13-17-22(3)19(24)18(26-17)20-21(2)15-10-5-6-11-16(15)25-20;/h5-13H,4H2,1-3H3;1H/q+1;/p-1/b20-18+;
Standard InChI Key: OONWEMJEQWERCQ-KPJFUTMLSA-M
Associated Targets(Human)
Apoptosis regulator Bcl-2 3787 Activities
BV-173 173 Activities
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KCL-22 265 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 382.53 | Molecular Weight (Monoisotopic): 382.1042 | AlogP: 1.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.08 | CX LogD: -0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.89 |
References
| 1. Wang Z, Song T, Guo Z, Uwituze LB, Guo Y, Zhang H, Wang H, Zhang X, Pan H, Ji T, Yin F, Zhou S, Dai J, Zhang Z.. (2021) A novel Hsp70 inhibitor specifically targeting the cancer-related Hsp70-Bim protein-protein interaction., 220 [PMID:33906046] [10.1016/j.ejmech.2021.113452] |
Source
Source(1):