ID: ALA4759352

Max Phase: Preclinical

Molecular Formula: C64H95N25O17S4

Molecular Weight: 1614.89

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N2)NC1=O

Standard InChI:  InChI=1S/C64H95N25O17S4/c1-32-52(95)86-44-27-108-110-29-46(87-56(99)38(12-7-15-73-64(69)70)80-49(92)23-74-53(96)36(66)20-48(67)91)61(104)88-45(60(103)83-41(19-35-22-72-31-77-35)63(106)89-16-8-13-47(89)62(105)78-32)28-109-107-26-43(51(68)94)85-59(102)42(25-90)84-57(100)39(17-33-9-3-2-4-10-33)81-58(101)40(18-34-21-71-30-76-34)82-55(98)37(11-5-6-14-65)79-50(93)24-75-54(44)97/h2-4,9-10,21-22,30-32,36-47,90H,5-8,11-20,23-29,65-66H2,1H3,(H2,67,91)(H2,68,94)(H,71,76)(H,72,77)(H,74,96)(H,75,97)(H,78,105)(H,79,93)(H,80,92)(H,81,101)(H,82,98)(H,83,103)(H,84,100)(H,85,102)(H,86,95)(H,87,99)(H,88,104)(H4,69,70,73)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  ZLONTHJBFIAWQI-DQJPWBRISA-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: 1614.89

Molecular Weight (Monoisotopic): 1613.6221

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