ID: ALA5281790

Max Phase: Preclinical

Molecular Formula: C40H67N17O11S4

Molecular Weight: 1090.35

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)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C40H67N17O11S4/c1-3-18(2)29(38(68)56-26-17-70-69-14-23(30(42)60)53-36(26)66)57-34(64)22(8-10-27(41)58)52-32(62)19(6-4-12-47-39(43)44)50-31(61)20(7-5-13-48-40(45)46)51-35(65)24-15-71-72-16-25(37(67)55-24)54-33(63)21-9-11-28(59)49-21/h18-26,29H,3-17H2,1-2H3,(H2,41,58)(H2,42,60)(H,49,59)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,63)(H,55,67)(H,56,68)(H,57,64)(H4,43,44,47)(H4,45,46,48)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,29-/m0/s1

Standard InChI Key:  HLUXTGTURXBMGU-DCBLBBIQSA-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: 1090.35

Molecular Weight (Monoisotopic): 1089.4089

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