ID: ALA5270697

Max Phase: Preclinical

Molecular Formula: C39H68N18O11S4

Molecular Weight: 1093.36

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N2

Standard InChI:  InChI=1S/C39H68N18O11S4/c1-3-17(2)28-37(68)56-25-16-72-71-15-24(55-36(67)23(54-30(61)18(40)12-27(42)59)14-70-69-13-22(29(43)60)53-35(25)66)34(65)51-20(7-5-11-49-39(46)47)31(62)50-19(6-4-10-48-38(44)45)32(63)52-21(33(64)57-28)8-9-26(41)58/h17-25,28H,3-16,40H2,1-2H3,(H2,41,58)(H2,42,59)(H2,43,60)(H,50,62)(H,51,65)(H,52,63)(H,53,66)(H,54,61)(H,55,67)(H,56,68)(H,57,64)(H4,44,45,48)(H4,46,47,49)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,28-/m0/s1

Standard InChI Key:  XCYVWYJISHLXCV-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: 1093.36

Molecular Weight (Monoisotopic): 1092.4198

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