ID: ALA4793300

Max Phase: Preclinical

Molecular Formula: C72H105N27O20S4

Molecular Weight: 1797.07

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](C)NC(=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)CNC1=O

Standard InChI:  InChI=1S/C72H105N27O20S4/c1-35-57(105)80-25-56(104)90-45(22-53(74)101)60(108)81-26-54(102)89-42(14-9-17-79-72(75)76)63(111)96-51-32-122-120-29-48-61(109)82-27-55(103)88-41(13-7-8-16-73)62(110)92-44(20-39-23-77-33-83-39)65(113)91-43(19-38-11-5-4-6-12-38)64(112)94-47(28-100)66(114)97-49(67(115)86-36(2)58(106)85-35)30-121-123-31-50(98-69(51)117)68(116)93-46(21-40-24-78-34-84-40)71(119)99-18-10-15-52(99)70(118)87-37(3)59(107)95-48/h4-6,11-12,23-24,33-37,41-52,100H,7-10,13-22,25-32,73H2,1-3H3,(H2,74,101)(H,77,83)(H,78,84)(H,80,105)(H,81,108)(H,82,109)(H,85,106)(H,86,115)(H,87,118)(H,88,103)(H,89,102)(H,90,104)(H,91,113)(H,92,110)(H,93,116)(H,94,112)(H,95,107)(H,96,111)(H,97,114)(H,98,117)(H4,75,76,79)/t35-,36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  BLIRIQJBGBEUIJ-JJWHDNCNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1797.07

Molecular Weight (Monoisotopic): 1795.6912

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. 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

Source(1):

• Scientific Literature