| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3809427
Max Phase: Preclinical
Molecular Formula: C83H130N20O23S3
Molecular Weight: 1872.27
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C83H130N20O23S3/c1-44(2)35-58(98-69(112)50(85)23-26-66(106)107)77(120)96-56(29-33-128-7)75(118)94-55(25-28-68(110)111)74(117)99-60(37-46(5)6)79(122)95-54(24-27-67(108)109)73(116)92-53(22-16-32-88-83(86)87)71(114)101-61(39-48-40-89-51-20-13-12-19-49(48)51)70(113)90-41-65(105)91-63(42-104)80(123)97-57(30-34-129-8)76(119)100-59(36-45(3)4)78(121)93-52(21-14-15-31-84)72(115)103-64(43-127)81(124)102-62(82(125)126)38-47-17-10-9-11-18-47/h9-13,17-20,40,44-46,50,52-64,89,104,127H,14-16,21-39,41-43,84-85H2,1-8H3,(H,90,113)(H,91,105)(H,92,116)(H,93,121)(H,94,118)(H,95,122)(H,96,120)(H,97,123)(H,98,112)(H,99,117)(H,100,119)(H,101,114)(H,102,124)(H,103,115)(H,106,107)(H,108,109)(H,110,111)(H,125,126)(H4,86,87,88)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
Standard InChI Key: APRMKALIDJNCKA-LKXIQLKCSA-N
Associated Targets(Human)
CAV1 Tbio Caveolin-1 (7 Activities)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1872.27 | Molecular Weight (Monoisotopic): 1870.8780 | 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: |
References
| 1. Gilliam AJ, Smith JN, Flather D, Johnston KM, Gansmiller AM, Fishman DA, Edgar JM, Balk M, Majumdar S, Weiss GA.. (2016) Affinity-Guided Design of Caveolin-1 Ligands for Deoligomerization., 59 (8): [PMID:27010220] [10.1021/acs.jmedchem.5b01536] |
Source
Source(1):