cyclo(1,10)H-EIYDPGDDIK-OH

ID: ALA506798

Chembl Id: CHEMBL506798

PubChem CID: 44571080

Max Phase: Preclinical

Molecular Formula: C51H75N11O19

Molecular Weight: 1146.22

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(=O)O)NC1=O

Standard InChI:  InChI=1S/C51H75N11O19/c1-5-25(3)41-49(78)58-31(20-27-12-14-28(63)15-13-27)44(73)59-34(23-40(70)71)50(79)62-19-9-11-35(62)47(76)54-24-37(65)55-32(21-38(66)67)45(74)57-33(22-39(68)69)46(75)61-42(26(4)6-2)48(77)56-30(51(80)81)10-7-8-18-53-36(64)17-16-29(52)43(72)60-41/h12-15,25-26,29-35,41-42,63H,5-11,16-24,52H2,1-4H3,(H,53,64)(H,54,76)(H,55,65)(H,56,77)(H,57,74)(H,58,78)(H,59,73)(H,60,72)(H,61,75)(H,66,67)(H,68,69)(H,70,71)(H,80,81)/t25-,26-,29-,30-,31-,32-,33-,34-,35-,41-,42-/m0/s1

Standard InChI Key:  NYVKKYBROIXDPN-ZGHCNQEKSA-N

Alternative Forms

1. Parent:

   

   ALA506798

   cyclo(1,10)H-EIYDPGDDIK-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: 1146.22

Molecular Weight (Monoisotopic): 1145.5241

AlogP:

#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. Giddu S, Subramanian V, Yoon HS, Satyanarayanajois SD..  (2009)  Design of beta-hairpin peptides for modulation of cell adhesion by beta-turn constraint.,  52  (3): [PMID:19123855] [10.1021/jm8008212]

Source

Source(1):

• Scientific Literature