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ID: ALA3740601
Max Phase: Preclinical
Molecular Formula: C21H22N4O4S
Molecular Weight: 426.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H22N4O4S/c22-14-17(13-20(23)26)24-21(27)19-7-4-12-25(19)30(28,29)18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,17,19H,4,7,12-13H2,(H2,23,26)(H,24,27)/t17-,19-/m0/s1
Standard InChI Key: YWRRVZYQZWHQKZ-HKUYNNGSSA-N
Associated Targets(Human)
LGMN Tchem Legumain (255 Activities)
MCF7 (126967 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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USP17L2 Tbio Ubiquitin carboxyl-terminal hydrolase 17 (5 Activities)
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Molecule Features
| 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 |
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: 426.50 | Molecular Weight (Monoisotopic): 426.1362 | AlogP: 1.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.22 | CX Basic pKa: | CX LogP: 0.84 | CX LogD: 0.84 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.30 |
References
| 1. Ness KA, Eddie SL, Higgins CA, Templeman A, D'Costa Z, Gaddale KK, Bouzzaoui S, Jordan L, Janssen D, Harrison T, Burkamp F, Young A, Burden R, Scott CJ, Mullan PB, Williams R.. (2015) Development of a potent and selective cell penetrant Legumain inhibitor., 25 (23): [PMID:26522952] [10.1016/j.bmcl.2015.10.001] |
Source
Source(1):