ID: ALA5270523

Max Phase: Preclinical

Molecular Formula: C47H74N16O11S3

Molecular Weight: 1135.41

Representations

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

Standard InChI:  InChI=1S/C47H74N16O11S3/c48-36(65)17-16-30(40(69)60-32(22-75)42(71)59-31(21-25-7-2-1-3-8-25)41(70)62-34-24-77-76-23-33(37(49)66)61-43(34)72)57-38(67)28(9-4-18-54-46(50)51)56-39(68)29(10-5-19-55-47(52)53)58-44(73)35-11-6-20-63(35)45(74)26-12-14-27(64)15-13-26/h12-15,25,28-35,64,75H,1-11,16-24H2,(H2,48,65)(H2,49,66)(H,56,68)(H,57,67)(H,58,73)(H,59,71)(H,60,69)(H,61,72)(H,62,70)(H4,50,51,54)(H4,52,53,55)/t28-,29-,30+,31+,32+,33+,34+,35+/m1/s1

Standard InChI Key:  MVRIKDZSRRUOED-PTXZYOPASA-N

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

Properties

Molecular Weight: 1135.41

Molecular Weight (Monoisotopic): 1134.4885

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