(4R,7R)-7-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxylic acid

ID: ALA5283425

Max Phase: Preclinical

Molecular Formula: C44H67ClN14O10S2

Molecular Weight: 1051.69

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC1=O

Standard InChI:  InChI=1S/C44H67ClN14O10S2/c45-26-14-12-25(13-15-26)41(67)59-20-6-11-33(59)40(66)55-28(10-5-19-52-44(49)50)36(62)53-27(9-4-18-51-43(47)48)35(61)54-29(16-17-34(46)60)37(63)56-30(21-24-7-2-1-3-8-24)38(64)57-31-22-70-71-23-32(42(68)69)58-39(31)65/h12-15,24,27-33H,1-11,16-23H2,(H2,46,60)(H,53,62)(H,54,61)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H,68,69)(H4,47,48,51)(H4,49,50,52)/t27-,28-,29+,30+,31+,32+,33+/m1/s1

Standard InChI Key:  LWOGXAXHYFCBAD-JREFTJHFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283425

   ---

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: 1051.69

Molecular Weight (Monoisotopic): 1050.4295

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