ID: ALA334056
Chembl Id: CHEMBL334056
PubChem CID: 44345615
Max Phase: Preclinical
Molecular Formula: C44H69N9O12
Molecular Weight: 916.09
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)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/C44H69N9O12/c1-22(2)19-30(48-37(57)29(45)20-27-13-15-28(55)16-14-27)38(58)47-25(7)43(63)53-18-10-11-31(53)39(59)46-21-33(56)52-17-9-12-32(52)40(60)49-34(23(3)4)41(61)51-36(26(8)54)42(62)50-35(24(5)6)44(64)65/h13-16,22-26,29-32,34-36,54-55H,9-12,17-21,45H2,1-8H3,(H,46,59)(H,47,58)(H,48,57)(H,49,60)(H,50,62)(H,51,61)(H,64,65)/t25-,26+,29-,30-,31-,32-,34-,35-,36-/m0/s1
Standard InChI Key: HTSYKFOIJPUCCV-PHBDXZLPSA-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: 916.09 | Molecular Weight (Monoisotopic): 915.5066 | AlogP: -1.37 | #Rotatable Bonds: 22 |
| Polar Surface Area: 319.00 | Molecular Species: ACID | HBA: 12 | 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: -3.41 | CX LogD: -3.56 |
| Aromatic Rings: 1 | Heavy Atoms: 65 | QED Weighted: 0.06 | Np Likeness Score: -0.12 |
| 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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