ID: ALA4785148

Max Phase: Preclinical

Molecular Formula: C66H98N22O21S4

Molecular Weight: 1663.91

Molecule Type: Unknown

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](C)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/C66H98N22O21S4/c1-7-30(4)51-64(107)82-40(52(69)95)23-110-112-25-42-58(101)74-31(5)53(96)80-38(16-33-21-70-27-72-33)65(108)87-14-8-10-44(87)61(104)75-32(6)54(97)83-43(26-113-111-24-41(59(102)84-42)76-47(90)20-67)60(103)78-36(18-46(68)89)57(100)85-50(29(2)3)63(106)79-37(19-49(93)94)56(99)81-39(17-34-22-71-28-73-34)66(109)88-15-9-11-45(88)62(105)77-35(55(98)86-51)12-13-48(91)92/h21-22,27-32,35-45,50-51H,7-20,23-26,67H2,1-6H3,(H2,68,89)(H2,69,95)(H,70,72)(H,71,73)(H,74,101)(H,75,104)(H,76,90)(H,77,105)(H,78,103)(H,79,106)(H,80,96)(H,81,99)(H,82,107)(H,83,97)(H,84,102)(H,85,100)(H,86,98)(H,91,92)(H,93,94)/t30-,31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,50-,51-/m0/s1

Standard InChI Key:  YHZHKVXDGUCDNG-ZNXGMSCMSA-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: 1663.91

Molecular Weight (Monoisotopic): 1662.6160

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. 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

Source(1):

• Scientific Literature