ID: ALA3975422
Chembl Id: CHEMBL3975422
Cas Number: 149234-04-8
PubChem CID: 11343787
Max Phase: Preclinical
Molecular Formula: C56H81N13O10S
Molecular Weight: 1128.41
Molecule Type: Protein
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C56H81N13O10S/c1-32(2)46(53(76)63-41(24-27-80-5)49(72)67-45(30-36-31-62-40-18-10-9-16-38(36)40)51(74)64-42(55(78)79)19-11-12-25-57)69-54(77)47(33(3)4)68-52(75)44(29-35-20-22-37(70)23-21-35)66-50(73)43(28-34-14-7-6-8-15-34)65-48(71)39(58)17-13-26-61-56(59)60/h6-10,14-16,18,20-23,31-33,39,41-47,62,70H,11-13,17,19,24-30,57-58H2,1-5H3,(H,63,76)(H,64,74)(H,65,71)(H,66,73)(H,67,72)(H,68,75)(H,69,77)(H,78,79)(H4,59,60,61)/t39-,41-,42-,43-,44-,45-,46-,47-/m0/s1
Standard InChI Key: OBPWCMITEMLEAX-MGQPXDLZSA-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: Protein | 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: 1128.41 | Molecular Weight (Monoisotopic): 1127.5950 | 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. Denèfle T, Boullet H, Herbi L, Newton C, Martinez-Torres AC, Guez A, Pramil E, Quiney C, Pourcelot M, Levasseur MD, Lardé E, Moumné R, Ogi FX, Grondin P, Merle-Beral H, Lequin O, Susin SA, Karoyan P.. (2016) Thrombospondin-1 Mimetic Agonist Peptides Induce Selective Death in Tumor Cells: Design, Synthesis, and Structure-Activity Relationship Studies., 59 (18): [PMID:27526615] [10.1021/acs.jmedchem.6b00781] |
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