ID: ALA5281057

Max Phase: Preclinical

Molecular Formula: C39H63N17O11S4

Molecular Weight: 1074.31

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](Cc1c[nH]cn1)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/C39H63N17O11S4/c1-3-17(2)29(38(67)55-26-15-69-68-12-23(30(43)59)52-36(26)65)56-33(62)21(6-7-27(41)57)50-32(61)20(5-4-8-47-39(44)45)49-34(63)22(9-18-11-46-16-48-18)51-35(64)25-14-71-70-13-24(37(66)54-25)53-31(60)19(40)10-28(42)58/h11,16-17,19-26,29H,3-10,12-15,40H2,1-2H3,(H2,41,57)(H2,42,58)(H2,43,59)(H,46,48)(H,49,63)(H,50,61)(H,51,64)(H,52,65)(H,53,60)(H,54,66)(H,55,67)(H,56,62)(H4,44,45,47)/t17-,19-,20-,21-,22-,23-,24-,25-,26-,29-/m0/s1

Standard InChI Key:  NIJRCVCZMLKDMN-UTLFUYNOSA-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: 1074.31

Molecular Weight (Monoisotopic): 1073.3776

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