(S)-2-((R)-2-((R)-2-((S)-1-benzoylpyrrolidine-2-carboxamido)-5-guanidinopentanamido)-5-guanidinopentanamido)-N1-((S)-2-((4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-ylamino)-1-cyclohexyl-2-oxoethyl)pentanediamide

ID: ALA5282326

Max Phase: Preclinical

Molecular Formula: C43H67N15O9S2

Molecular Weight: 1002.24

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O)C1CCCCC1

Standard InChI:  InChI=1S/C43H67N15O9S2/c44-32(59)18-17-28(37(63)57-33(24-10-3-1-4-11-24)40(66)56-30-23-69-68-22-29(34(45)60)55-38(30)64)53-35(61)26(14-7-19-50-42(46)47)52-36(62)27(15-8-20-51-43(48)49)54-39(65)31-16-9-21-58(31)41(67)25-12-5-2-6-13-25/h2,5-6,12-13,24,26-31,33H,1,3-4,7-11,14-23H2,(H2,44,59)(H2,45,60)(H,52,62)(H,53,61)(H,54,65)(H,55,64)(H,56,66)(H,57,63)(H4,46,47,50)(H4,48,49,51)/t26-,27-,28+,29+,30+,31+,33+/m1/s1

Standard InChI Key:  DSRIHZWECPNXKK-JRADREEXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282326

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1002.24

Molecular Weight (Monoisotopic): 1001.4688

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. Brust A, Croker DE, Colless B, Ragnarsson L, Andersson Å, Jain K, Garcia-Caraballo S, Castro J, Brierley SM, Alewood PF, Lewis RJ..  (2016)  Conopeptide-Derived κ-Opioid Agonists (Conorphins): Potent, Selective, and Metabolic Stable Dynorphin A Mimetics with Antinociceptive Properties.,  59  (6): [PMID:26859603] [10.1021/acs.jmedchem.5b00911]

Source

Source(1):

• Scientific Literature