ID: ALA4782240

Max Phase: Preclinical

Molecular Formula: C64H94N22O22S4

Molecular Weight: 1651.86

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)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](CO)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/C64H94N22O22S4/c1-5-28(2)49-62(106)81-39(50(67)94)22-109-111-25-42-59(103)80-38(21-87)56(100)79-37(15-32-20-69-27-71-32)64(108)85-12-6-8-43(85)60(104)73-30(4)52(96)82-41(24-112-110-23-40(57(101)83-42)74-46(89)18-65)58(102)77-34(16-45(66)88)54(98)72-29(3)51(95)76-35(17-48(92)93)55(99)78-36(14-31-19-68-26-70-31)63(107)86-13-7-9-44(86)61(105)75-33(53(97)84-49)10-11-47(90)91/h19-20,26-30,33-44,49,87H,5-18,21-25,65H2,1-4H3,(H2,66,88)(H2,67,94)(H,68,70)(H,69,71)(H,72,98)(H,73,104)(H,74,89)(H,75,105)(H,76,95)(H,77,102)(H,78,99)(H,79,100)(H,80,103)(H,81,106)(H,82,96)(H,83,101)(H,84,97)(H,90,91)(H,92,93)/t28-,29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-/m0/s1

Standard InChI Key:  COZVHBUGZWPRHB-SCMHGXSGSA-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: 1651.86

Molecular Weight (Monoisotopic): 1650.5796

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