| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646991
Max Phase: Preclinical
Molecular Formula: C24H31N5O5S
Molecular Weight: 501.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C)C(=O)C(N)=O
Standard InChI: InChI=1S/C24H31N5O5S/c1-15(2)14-20(22(30)23(25)31)26-24(32)21(16(3)4)29-35(33,34)19-12-10-18(11-13-19)28-27-17-8-6-5-7-9-17/h5-13,15-16,20-21,29H,14H2,1-4H3,(H2,25,31)(H,26,32)/b28-27+/t20-,21-/m0/s1
Standard InChI Key: XGTOHUUPMSMGKC-YKLJPMTISA-N
Associated Targets(Human)
A-375 9258 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DU-145 51482 Activities
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Associated Targets(non-human)
Calpain 1 219 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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B16-F1 104 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 501.61 | Molecular Weight (Monoisotopic): 501.2046 | AlogP: 2.99 | #Rotatable Bonds: 12 |
| Polar Surface Area: 160.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -0.73 |
References
| 1. Donkor IO, Xu J, Liu J, Cameron K.. (2020) Synthesis and antiproliferative activity of sulfonamide-based peptidomimetic calpain inhibitors., 28 (9): [PMID:32199690] [10.1016/j.bmc.2020.115433] |
Source
Source(1):