ID: ALA4176209
Chembl Id: CHEMBL4176209
PubChem CID: 145974072
Max Phase: Preclinical
Molecular Formula: C64H98N18O19S2
Molecular Weight: 1487.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)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/C64H98N18O19S2/c1-4-33(2)49-59(97)77-42-31-102-103-32-43(76-52(90)36(17-10-22-68-64(66)67)70-47(86)28-69-51(89)38(27-48(87)88)72-57(95)44-18-11-23-80(44)61(99)39(73-55(42)93)26-35-14-6-5-7-15-35)56(94)79-50(34(3)85)60(98)71-37(16-8-9-21-65)53(91)74-40(29-83)54(92)75-41(30-84)62(100)82-25-13-20-46(82)63(101)81-24-12-19-45(81)58(96)78-49/h5-7,14-15,33-34,36-46,49-50,83-85H,4,8-13,16-32,65H2,1-3H3,(H,69,89)(H,70,86)(H,71,98)(H,72,95)(H,73,93)(H,74,91)(H,75,92)(H,76,90)(H,77,97)(H,78,96)(H,79,94)(H,87,88)(H4,66,67,68)/t33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-/m0/s1
Standard InChI Key: XFNDSDNMDLOINV-DHAHCLNRSA-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: Small molecule | 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: 1487.73 | Molecular Weight (Monoisotopic): 1486.6697 | 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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