ID: ALA4089025
PubChem CID: 137642316
Max Phase: Preclinical
Molecular Formula: C65H98N16O18S2
Molecular Weight: 1455.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Standard InChI: InChI=1S/C65H98N16O18S2/c1-7-10-19-37-54(88)70-38(26-36-17-12-11-13-18-36)55(89)73-41(30-82)56(90)78-51(34(5)9-3)65(99)81-25-16-22-46(81)64(98)80-24-15-21-45(80)60(94)77-50(33(4)8-2)61(95)74-43-32-101-100-31-42(57(91)69-37)75-62(96)52(35(6)83)76-49(86)29-68-53(87)39(27-47(66)84)71-59(93)44-20-14-23-79(44)63(97)40(28-48(67)85)72-58(43)92/h11-13,17-18,33-35,37-46,50-52,82-83H,7-10,14-16,19-32H2,1-6H3,(H2,66,84)(H2,67,85)(H,68,87)(H,69,91)(H,70,88)(H,71,93)(H,72,92)(H,73,89)(H,74,95)(H,75,96)(H,76,86)(H,77,94)(H,78,90)/t33-,34-,35+,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-/m0/s1
Standard InChI Key: JVZPQHKPOFQOMZ-SUANUBPSSA-N
Molfile:
RDKit 2D
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M END| 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: 1455.73 | Molecular Weight (Monoisotopic): 1454.6686 | 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. Swedberg JE, Li CY, de Veer SJ, Wang CK, Craik DJ.. (2017) Design of Potent and Selective Cathepsin G Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold., 60 (2): [PMID:28045523] [10.1021/acs.jmedchem.6b01509] |
Source(1):