ID: ALA5271719

Max Phase: Preclinical

Molecular Formula: C39H67N17O12S4

Molecular Weight: 1094.34

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C39H67N17O12S4/c1-3-17(2)28(37(67)55-25-16-70-69-13-22(29(43)59)52-35(25)65)56-33(63)21(8-9-26(41)57)51-32(62)19(6-4-10-47-38(44)45)49-31(61)20(7-5-11-48-39(46)68)50-34(64)24-15-72-71-14-23(36(66)54-24)53-30(60)18(40)12-27(42)58/h17-25,28H,3-16,40H2,1-2H3,(H2,41,57)(H2,42,58)(H2,43,59)(H,49,61)(H,50,64)(H,51,62)(H,52,65)(H,53,60)(H,54,66)(H,55,67)(H,56,63)(H4,44,45,47)(H3,46,48,68)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,28-/m0/s1

Standard InChI Key:  GDEHXALFFFCIQA-DKWPCZOMSA-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: 1094.34

Molecular Weight (Monoisotopic): 1093.4038

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