PASIREOTIDE DIASPARTATE

ID: ALA5314380

Chembl Id: CHEMBL5314380

Max Phase: Approved

First Approval: 2012

Molecular Formula: C66H80N12O17

Molecular Weight: 1047.23

Molecule Type: Protein

Names and Identifiers

Synonyms: Pasireotide (as diaspartate)

Trade Names(1): Signifor

Canonical SMILES:  NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C58H66N10O9.2C4H7NO4/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;2*5-2(4(8)9)1-3(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);2*2H,1,5H2,(H,6,7)(H,8,9)/t43-,46+,47+,48-,49+,50+,51+;2*2-/m100/s1

Standard InChI Key:  NEEFMPSSNFRRNC-HQUONIRXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: Yes

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 1047.23

Molecular Weight (Monoisotopic): 1046.5014

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. Unpublished dataset, 

2. European Medicines Agency, 

Source

Source(2):

• FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book)
• European Medicines Agency