ID: ALA121646
Chembl Id: CHEMBL121646
PubChem CID: 44346036
Max Phase: Preclinical
Molecular Formula: C46H73N9O12S
Molecular Weight: 976.21
Molecule Type: Protein
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
Standard InChI: InChI=1S/C46H73N9O12S/c1-24(2)21-32(50-39(59)30(47)22-28-13-15-29(57)16-14-28)40(60)49-31(17-20-68-8)45(65)55-19-10-11-33(55)41(61)48-23-35(58)54-18-9-12-34(54)42(62)51-36(25(3)4)43(63)53-38(27(7)56)44(64)52-37(26(5)6)46(66)67/h13-16,24-27,30-34,36-38,56-57H,9-12,17-23,47H2,1-8H3,(H,48,61)(H,49,60)(H,50,59)(H,51,62)(H,52,64)(H,53,63)(H,66,67)/t27-,30+,31+,32+,33+,34+,36+,37+,38+/m1/s1
Standard InChI Key: ABAHBPDRGKVNFJ-VVBJDMAZSA-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: 976.21 | Molecular Weight (Monoisotopic): 975.5099 | AlogP: -0.64 | #Rotatable Bonds: 25 |
| Polar Surface Area: 319.00 | Molecular Species: ACID | HBA: 13 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 7.73 | CX LogP: -2.76 | CX LogD: -2.91 |
| Aromatic Rings: 1 | Heavy Atoms: 68 | QED Weighted: 0.06 | Np Likeness Score: -0.16 |
| 1. Doytchinova IA, Flower DR.. (2001) Toward the quantitative prediction of T-cell epitopes: coMFA and coMSIA studies of peptides with affinity for the class I MHC molecule HLA-A*0201., 44 (22): [PMID:11606121] [10.1021/jm010021j] |
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