YLWPGPVTV

ID: ALA405270

Chembl Id: CHEMBL405270

PubChem CID: 44345246

Max Phase: Preclinical

Molecular Formula: C52H74N10O12

Molecular Weight: 1031.22

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C52H74N10O12/c1-27(2)22-37(56-45(66)35(53)23-31-16-18-33(64)19-17-31)46(67)57-38(24-32-25-54-36-13-9-8-12-34(32)36)51(72)62-21-11-14-39(62)47(68)55-26-41(65)61-20-10-15-40(61)48(69)58-42(28(3)4)49(70)60-44(30(7)63)50(71)59-43(29(5)6)52(73)74/h8-9,12-13,16-19,25,27-30,35,37-40,42-44,54,63-64H,10-11,14-15,20-24,26,53H2,1-7H3,(H,55,68)(H,56,66)(H,57,67)(H,58,69)(H,59,71)(H,60,70)(H,73,74)/t30-,35+,37+,38+,39+,40+,42+,43+,44+/m1/s1

Standard InChI Key:  XFORHASIKUIEPW-SQDDJZLWSA-N

Alternative Forms

Associated Targets(Human)

HLA-A Tclin HLA class I histocompatibility antigen A-3 (159 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1031.22Molecular Weight (Monoisotopic): 1030.5488AlogP: #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. 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]

Source