ID: ALA5271835

Max Phase: Preclinical

Molecular Formula: C44H71N17O11S4

Molecular Weight: 1142.43

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](N)Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C44H71N17O11S4/c1-3-21(2)33(42(72)60-31-20-74-73-17-28(34(47)64)57-40(31)70)61-38(68)27(12-13-32(46)63)56-37(67)25(6-4-14-52-43(48)49)54-36(66)26(7-5-15-53-44(50)51)55-39(69)30-19-76-75-18-29(41(71)59-30)58-35(65)24(45)16-22-8-10-23(62)11-9-22/h8-11,21,24-31,33,62H,3-7,12-20,45H2,1-2H3,(H2,46,63)(H2,47,64)(H,54,66)(H,55,69)(H,56,67)(H,57,70)(H,58,65)(H,59,71)(H,60,72)(H,61,68)(H4,48,49,52)(H4,50,51,53)/t21-,24-,25-,26-,27-,28-,29-,30-,31-,33-/m0/s1

Standard InChI Key:  JUJVYISGBQMPOK-JEKWBXCUSA-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: 1142.43

Molecular Weight (Monoisotopic): 1141.4402

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