US9040663, 61

ID: ALA3663376

PubChem CID: 88287402

Max Phase: Preclinical

Molecular Formula: C47H68ClN17O9

Molecular Weight: 1050.62

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)[C@H](CN)NC1=O

Standard InChI:  InChI=1S/C47H68ClN17O9/c1-25(66)59-32(13-6-18-56-46(51)52)40(69)62-34-15-16-38(67)55-17-5-12-31(39(50)68)60-44(73)36(22-27-24-58-30-11-3-2-10-29(27)30)64-41(70)33(14-7-19-57-47(53)54)61-43(72)35(21-26-8-4-9-28(48)20-26)63-45(74)37(23-49)65-42(34)71/h2-4,8-11,20,24,31-37,58H,5-7,12-19,21-23,49H2,1H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,73)(H,61,72)(H,62,69)(H,63,74)(H,64,70)(H,65,71)(H4,51,52,56)(H4,53,54,57)/t31-,32-,33-,34-,35+,36-,37-/m0/s1

Standard InChI Key:  OLKZRPFXLZQEOU-VWUVXGKKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3663376

   Ac-Arg-Glu(1)-Dap-D-Phe(3-Cl)-Arg-Trp-Orn(1)-NH2

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: 1050.62

Molecular Weight (Monoisotopic): 1049.5074

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.  (2015)  Melanocortin receptor-specific peptides, 

Source

Source(1):

• BindingDB Database