ID: ALA4594009

Max Phase: Preclinical

Molecular Formula: C66H98N22O22S4

Molecular Weight: 1679.91

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C66H98N22O22S4/c1-6-30(4)51-64(108)82-40(52(69)96)23-111-113-26-43-60(104)81-39(22-89)57(101)80-38(16-33-21-71-28-73-33)66(110)87-13-7-9-44(87)61(105)74-31(5)53(97)83-42(25-114-112-24-41(58(102)84-43)75-47(91)19-67)59(103)77-35(17-46(68)90)56(100)85-50(29(2)3)63(107)78-36(18-49(94)95)55(99)79-37(15-32-20-70-27-72-32)65(109)88-14-8-10-45(88)62(106)76-34(54(98)86-51)11-12-48(92)93/h20-21,27-31,34-45,50-51,89H,6-19,22-26,67H2,1-5H3,(H2,68,90)(H2,69,96)(H,70,72)(H,71,73)(H,74,105)(H,75,91)(H,76,106)(H,77,103)(H,78,107)(H,79,99)(H,80,101)(H,81,104)(H,82,108)(H,83,97)(H,84,102)(H,85,100)(H,86,98)(H,92,93)(H,94,95)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,50-,51-/m0/s1

Standard InChI Key:  GZXKPIIZSIIQAU-RRRCILPDSA-N

Associated Targets(non-human)

Neuronal acetylcholine receptor; alpha3/beta2 421 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Neuronal acetylcholine receptor; alpha3/beta4 1368 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 1679.91Molecular Weight (Monoisotopic): 1678.6109AlogP: #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. Hone AJ, Fisher F, Christensen S, Gajewiak J, Larkin D, Whiteaker P, McIntosh JM..  (2019)  PeIA-5466: A Novel Peptide Antagonist Containing Non-natural Amino Acids That Selectively Targets α3β2 Nicotinic Acetylcholine Receptors.,  62  (13): [PMID:31194549] [10.1021/acs.jmedchem.9b00566]
2. Zhu X,Pan S,Xu M,Zhang L,Yu J,Yu J,Wu Y,Fan Y,Li H,Kasheverov IE,Kudryavtsev DS,Tsetlin VI,Xue Y,Zhangsun D,Wang X,Luo S.  (2020)  High Selectivity of an α-Conotoxin LvIA Analogue for α3β2 Nicotinic Acetylcholine Receptors Is Mediated by β2 Functionally Important Residues.,  63  (22): [PMID:33196189] [10.1021/acs.jmedchem.0c00975]

Source