NA

ID: ALA4753712

Chembl Id: CHEMBL4753712

PubChem CID: 162653983

Max Phase: Preclinical

Molecular Formula: C74H108N28O21S4

Molecular Weight: 1854.12

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4c[nH]cn4)NC3=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CO)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C74H108N28O21S4/c1-36-59(109)82-26-58(108)93-46(22-54(76)104)62(112)83-27-56(106)92-43(14-9-17-81-74(77)78)66(116)100-52-33-127-124-30-49-63(113)85-28-57(107)91-42(13-7-8-16-75)65(115)95-45(20-40-23-79-34-86-40)68(118)94-44(19-39-11-5-4-6-12-39)67(117)97-48(29-103)69(119)99-50(64(114)84-25-55(105)88-37(2)60(110)89-36)31-125-126-32-51(101-71(52)121)70(120)96-47(21-41-24-80-35-87-41)73(123)102-18-10-15-53(102)72(122)90-38(3)61(111)98-49/h4-6,11-12,23-24,34-38,42-53,103H,7-10,13-22,25-33,75H2,1-3H3,(H2,76,104)(H,79,86)(H,80,87)(H,82,109)(H,83,112)(H,84,114)(H,85,113)(H,88,105)(H,89,110)(H,90,122)(H,91,107)(H,92,106)(H,93,108)(H,94,118)(H,95,115)(H,96,120)(H,97,117)(H,98,111)(H,99,119)(H,100,116)(H,101,121)(H4,77,78,81)/t36-,37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  GVVFBWAOEQEWIY-SAZKLHFBSA-N

Alternative Forms

  1. Parent:

    ALA4753712

    ---

Associated Targets(non-human)

Phrenic nerve-diaphragm muscle (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrnb1 CHRNA1/CHRNB1/CHRNG/CHRND (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Danio rerio (3092 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

Calculated Properties

Molecular Weight: 1854.12Molecular Weight (Monoisotopic): 1852.7127AlogP: #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. Giribaldi J,Haufe Y,Evans ERJ,Amar M,Durner A,Schmidt C,Faucherre A,Moha Ou Maati H,Enjalbal C,Molgó J,Servent D,Wilson DT,Daly NL,Nicke A,Dutertre S.  (2020)  Backbone Cyclization Turns a Venom Peptide into a Stable and Equipotent Ligand at Both Muscle and Neuronal Nicotinic Receptors.,  63  (21.0): [PMID:33063995] [10.1021/acs.jmedchem.0c00957]

Source