| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4587327
Max Phase: Preclinical
Molecular Formula: C36H57N11O6S
Molecular Weight: 771.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)NC3CCNCC3)cc2s1
Standard InChI: InChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1
Standard InChI Key: MMCZPBUBUPXIQM-VNNZRSTGSA-N
Associated Targets(Human)
Hepatocyte growth factor activator 149 Activities
Matriptase 677 Activities
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Serine protease hepsin 242 Activities
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Thrombin 11687 Activities
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Coagulation factor X 9693 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 771.99 | Molecular Weight (Monoisotopic): 771.4214 | AlogP: 0.38 | #Rotatable Bonds: 21 |
| Polar Surface Area: 275.41 | Molecular Species: BASE | HBA: 11 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 11.47 | CX LogP: -1.65 | CX LogD: -8.18 |
| Aromatic Rings: 2 | Heavy Atoms: 54 | QED Weighted: 0.04 | Np Likeness Score: -0.42 |
References
| 1. de Siqueira LRP, de Moraes Gomes PAT, de Lima Ferreira LP, de Melo Rêgo MJB, Leite ACL.. (2019) Multi-target compounds acting in cancer progression: Focus on thiosemicarbazone, thiazole and thiazolidinone analogues., 170 [PMID:30904782] [10.1016/j.ejmech.2019.03.024] |
Source
Source(1):