cyclo(1,11)H-ESIYDPGDDIK-OH

ID: ALA525597

Chembl Id: CHEMBL525597

PubChem CID: 44571078

Max Phase: Preclinical

Molecular Formula: C54H80N12O21

Molecular Weight: 1233.30

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](CO)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(=O)O)NC1=O

Standard InChI:  InChI=1S/C54H80N12O21/c1-5-26(3)43-51(83)59-31(54(86)87)10-7-8-18-56-38(69)17-16-30(55)45(77)63-36(25-67)49(81)65-44(27(4)6-2)52(84)61-32(20-28-12-14-29(68)15-13-28)46(78)62-35(23-42(75)76)53(85)66-19-9-11-37(66)50(82)57-24-39(70)58-33(21-40(71)72)47(79)60-34(22-41(73)74)48(80)64-43/h12-15,26-27,30-37,43-44,67-68H,5-11,16-25,55H2,1-4H3,(H,56,69)(H,57,82)(H,58,70)(H,59,83)(H,60,79)(H,61,84)(H,62,78)(H,63,77)(H,64,80)(H,65,81)(H,71,72)(H,73,74)(H,75,76)(H,86,87)/t26-,27-,30-,31-,32?,33-,34-,35-,36-,37-,43-,44-/m0/s1

Standard InChI Key:  QVRGILAZQGYCSV-UNFKOBAASA-N

Alternative Forms

1. Parent:

   

   ALA525597

   cyclo(1,11)H-ESIYDPGDDIK-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: 1233.30

Molecular Weight (Monoisotopic): 1232.5561

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