GLLGWSPQA

ID: ALA325914

Chembl Id: CHEMBL325914

PubChem CID: 44345427

Max Phase: Preclinical

Molecular Formula: C43H65N11O12

Molecular Weight: 928.06

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C43H65N11O12/c1-22(2)15-29(52-39(61)30(16-23(3)4)49-35(57)18-44)37(59)47-20-36(58)50-31(17-25-19-46-27-10-7-6-9-26(25)27)40(62)53-32(21-55)42(64)54-14-8-11-33(54)41(63)51-28(12-13-34(45)56)38(60)48-24(5)43(65)66/h6-7,9-10,19,22-24,28-33,46,55H,8,11-18,20-21,44H2,1-5H3,(H2,45,56)(H,47,59)(H,48,60)(H,49,57)(H,50,58)(H,51,63)(H,52,61)(H,53,62)(H,65,66)/t24-,28-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  ZCHVCGGSGCMLEY-JKRCYJHESA-N

Alternative Forms

1. Parent:

   

   ALA325914

   H-Gly-Leu-Leu-Gly-Trp-Ser-Pro-Gln-Ala-OH

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: 928.06

Molecular Weight (Monoisotopic): 927.4814

AlogP: -2.86

#Rotatable Bonds: 26

Polar Surface Area: 366.44

Molecular Species: ACID

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.61

CX Basic pKa: 7.84

CX LogP: -5.95

CX LogD: -6.07

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.05

Np Likeness Score: -0.17

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

Source(1):

• Scientific Literature