ID: ALA5281912

Max Phase: Preclinical

Molecular Formula: C44H69N15O9S2

Molecular Weight: 1016.27

Representations

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](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C44H69N15O9S2/c45-34(60)18-17-29(38(64)56-30(22-25-10-3-1-4-11-25)39(65)58-32-24-70-69-23-31(35(46)61)57-40(32)66)54-36(62)27(14-7-19-51-43(47)48)53-37(63)28(15-8-20-52-44(49)50)55-41(67)33-16-9-21-59(33)42(68)26-12-5-2-6-13-26/h2,5-6,12-13,25,27-33H,1,3-4,7-11,14-24H2,(H2,45,60)(H2,46,61)(H,53,63)(H,54,62)(H,55,67)(H,56,64)(H,57,66)(H,58,65)(H4,47,48,51)(H4,49,50,52)/t27-,28-,29+,30+,31+,32+,33+/m1/s1

Standard InChI Key:  BBRIVIRAAPNZBF-JREFTJHFSA-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: 1016.27

Molecular Weight (Monoisotopic): 1015.4844

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