ID: ALA4165595
Chembl Id: CHEMBL4165595
PubChem CID: 145952854
Max Phase: Preclinical
Molecular Formula: C65H98N18O20S2
Molecular Weight: 1515.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C65H98N18O20S2/c1-4-33(2)50-60(99)78-42-31-104-105-32-43(77-53(92)36(17-10-22-69-65(67)68)71-47(86)29-70-52(91)38(27-48(87)88)73-58(97)44-18-11-23-81(44)62(101)39(74-56(42)95)26-35-14-6-5-7-15-35)57(96)80-51(34(3)85)61(100)72-37(16-8-9-21-66)54(93)76-41(30-84)55(94)75-40(28-49(89)90)63(102)83-25-13-20-46(83)64(103)82-24-12-19-45(82)59(98)79-50/h5-7,14-15,33-34,36-46,50-51,84-85H,4,8-13,16-32,66H2,1-3H3,(H,70,91)(H,71,86)(H,72,100)(H,73,97)(H,74,95)(H,75,94)(H,76,93)(H,77,92)(H,78,99)(H,79,98)(H,80,96)(H,87,88)(H,89,90)(H4,67,68,69)/t33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1
Standard InChI Key: ILDIPNIXDKXSML-UOMAWKSDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1515.74 | Molecular Weight (Monoisotopic): 1514.6646 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. de Veer SJ, Li CY, Swedberg JE, Schroeder CI, Craik DJ.. (2018) Engineering potent mesotrypsin inhibitors based on the plant-derived cyclic peptide, sunflower trypsin inhibitor-1., 155 [PMID:29936356] [10.1016/j.ejmech.2018.06.029] |
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