cyclo(1,12)PenSIYDPGDDIKC-OH

ID: ALA525212

Chembl Id: CHEMBL525212

PubChem CID: 44571077

Max Phase: Preclinical

Molecular Formula: C57H87N13O21S2

Molecular Weight: 1354.53

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=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)NC1=O

Standard InChI:  InChI=1S/C57H87N13O21S2/c1-7-27(3)43-52(86)62-31(12-9-10-18-58)46(80)67-37(56(90)91)26-92-93-57(5,6)45(59)54(88)66-36(25-71)50(84)69-44(28(4)8-2)53(87)64-32(20-29-14-16-30(72)17-15-29)47(81)65-35(23-42(78)79)55(89)70-19-11-13-38(70)51(85)60-24-39(73)61-33(21-40(74)75)48(82)63-34(22-41(76)77)49(83)68-43/h14-17,27-28,31-38,43-45,71-72H,7-13,18-26,58-59H2,1-6H3,(H,60,85)(H,61,73)(H,62,86)(H,63,82)(H,64,87)(H,65,81)(H,66,88)(H,67,80)(H,68,83)(H,69,84)(H,74,75)(H,76,77)(H,78,79)(H,90,91)/t27-,28-,31+,32-,33-,34-,35-,36-,37-,38-,43-,44-,45+/m0/s1

Standard InChI Key:  JJYUDRZFACUWIS-JUICIGDKSA-N

Alternative Forms

1. Parent:

   

   ALA525212

   H-Pen(1)-Ser-Ile-Tyr-Asp-Pro-Gly-Asp-Asp-Ile-D-Lys-Cys(1)-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: 1354.53

Molecular Weight (Monoisotopic): 1353.5581

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