ID: ALA4788244

Max Phase: Preclinical

Molecular Formula: C69H100N26O19S4

Molecular Weight: 1725.99

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1NC(=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/C69H100N26O19S4/c1-34-55(101)77-24-54(100)86-43(21-51(71)97)57(103)78-25-52(98)85-40(13-8-16-76-69(72)73)60(106)92-49-31-117-115-28-46-58(104)79-26-53(99)84-39(12-6-7-15-70)59(105)88-42(19-37-22-74-32-80-37)62(108)87-41(18-36-10-4-3-5-11-36)61(107)90-45(27-96)63(109)93-47(64(110)82-34)29-116-118-30-48(94-66(49)112)65(111)89-44(20-38-23-75-33-81-38)68(114)95-17-9-14-50(95)67(113)83-35(2)56(102)91-46/h3-5,10-11,22-23,32-35,39-50,96H,6-9,12-21,24-31,70H2,1-2H3,(H2,71,97)(H,74,80)(H,75,81)(H,77,101)(H,78,103)(H,79,104)(H,82,110)(H,83,113)(H,84,99)(H,85,98)(H,86,100)(H,87,108)(H,88,105)(H,89,111)(H,90,107)(H,91,102)(H,92,106)(H,93,109)(H,94,112)(H4,72,73,76)/t34-,35-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  UREONIRHHJQFMZ-WQTQUTKDSA-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: 1725.99

Molecular Weight (Monoisotopic): 1724.6541

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