| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3354675
Max Phase: Preclinical
Molecular Formula: C33H46N12O6S
Molecular Weight: 738.88
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Standard InChI: InChI=1S/C33H46N12O6S/c34-20(5-3-15-40-32(36)37)28(49)43-23(13-14-26(35)47)29(50)44-24(17-18-9-11-19(46)12-10-18)30(51)42-22(7-4-16-41-33(38)39)27(48)31-45-21-6-1-2-8-25(21)52-31/h1-2,6,8-12,20,22-24,46H,3-5,7,13-17,34H2,(H2,35,47)(H,42,51)(H,43,49)(H,44,50)(H4,36,37,40)(H4,38,39,41)/t20-,22-,23-,24-/m0/s1
Standard InChI Key: GYOUUFBTNKLMDK-BIHRQFPBSA-N
Associated Targets(Human)
Matriptase 677 Activities
Transmembrane protease serine 6 209 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: Protein | 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: 738.88 | Molecular Weight (Monoisotopic): 738.3384 | AlogP: -1.00 | #Rotatable Bonds: 21 |
| Polar Surface Area: 330.40 | Molecular Species: BASE | HBA: 11 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 11.70 | CX LogP: -2.69 | CX LogD: -6.61 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.03 | Np Likeness Score: -0.15 |
References
| 1. Duchêne D, Colombo E, Désilets A, Boudreault PL, Leduc R, Marsault E, Najmanovich R.. (2014) Analysis of subpocket selectivity and identification of potent selective inhibitors for matriptase and matriptase-2., 57 (23): [PMID:25387268] [10.1021/jm5015633] |
| 2. Damalanka VC, Han Z, Karmakar P, O'Donoghue AJ, La Greca F, Kim T, Pant SM, Helander J, Klefström J, Craik CS, Janetka JW.. (2019) Discovery of Selective Matriptase and Hepsin Serine Protease Inhibitors: Useful Chemical Tools for Cancer Cell Biology., 62 (2): [PMID:30571119] [10.1021/acs.jmedchem.8b01536] |
Source
Source(1):