PKYVKQNTLKLAT (HA306-318 peptide)

ID: ALA1253325

Chembl Id: CHEMBL1253325

PubChem CID: 9833806

Max Phase: Preclinical

Molecular Formula: C69H118N18O19

Molecular Weight: 1503.81

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C69H118N18O19/c1-35(2)31-48(63(99)76-38(7)57(93)87-56(40(9)89)69(105)106)81-60(96)45(18-11-14-28-71)78-64(100)49(32-36(3)4)84-68(104)55(39(8)88)86-66(102)51(34-53(74)92)83-62(98)47(25-26-52(73)91)79-59(95)46(19-12-15-29-72)80-67(103)54(37(5)6)85-65(101)50(33-41-21-23-42(90)24-22-41)82-61(97)44(17-10-13-27-70)77-58(94)43-20-16-30-75-43/h21-24,35-40,43-51,54-56,75,88-90H,10-20,25-34,70-72H2,1-9H3,(H2,73,91)(H2,74,92)(H,76,99)(H,77,94)(H,78,100)(H,79,95)(H,80,103)(H,81,96)(H,82,97)(H,83,98)(H,84,104)(H,85,101)(H,86,102)(H,87,93)(H,105,106)/t38-,39+,40+,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1

Standard InChI Key:  TVBVLFBAWBXUER-CMGQGHTMSA-N

Alternative Forms

1. Parent:

   

   ALA1253325

   PKYVKQNTLKLAT (HA306-318 peptide)

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

Calculated Properties

Molecular Weight: 1503.81

Molecular Weight (Monoisotopic): 1502.8821

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

Aromatic Rings: ┄

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Np Likeness Score: ┄

References

1. Hanson GJ, Vuletich JL, Bedell LJ, Bono CP, Howard SC, Welply JK, Woulfe SL, Zacheis ML.  (1996)  Design of MHC class II (DR4) ligands using conformationally restricted imino acids at p3 and p5,  6  (16): [10.1016/0960-894X(96)00348-4]

2. Venkatraman P, Nguyen TT, Sainlos M, Bilsel O, Chitta S, Imperiali B, Stern LJ..  (2007)  Fluorogenic probes for monitoring peptide binding to class II MHC proteins in living cells.,  3  (4): [PMID:17351628] [10.1038/nchembio868]

Source

Source(1):

• Scientific Literature