ID: ALA5272472

Max Phase: Preclinical

Molecular Formula: C37H65N17O10S4

Molecular Weight: 1036.30

Representations

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

Standard InChI:  InChI=1S/C37H65N17O10S4/c1-4-16(2)26(35(64)53-24-15-66-65-12-21(27(40)56)50-33(24)62)54-28(57)17(3)47-30(59)19(7-5-9-45-36(41)42)48-31(60)20(8-6-10-46-37(43)44)49-32(61)23-14-68-67-13-22(34(63)52-23)51-29(58)18(38)11-25(39)55/h16-24,26H,4-15,38H2,1-3H3,(H2,39,55)(H2,40,56)(H,47,59)(H,48,60)(H,49,61)(H,50,62)(H,51,58)(H,52,63)(H,53,64)(H,54,57)(H4,41,42,45)(H4,43,44,46)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,26-/m0/s1

Standard InChI Key:  CKCZUPCAYUIJPK-GJFKNRNDSA-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: 1036.30

Molecular Weight (Monoisotopic): 1035.3983

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