ID: ALA4746813

Max Phase: Preclinical

Molecular Formula: C64H96N22O22S4

Molecular Weight: 1653.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=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](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/C64H96N22O22S4/c1-7-28(4)49-63(107)81-39(50(67)94)21-109-111-24-42-60(104)80-38(20-87)57(101)79-37(14-32-19-69-26-71-32)64(108)86-12-8-9-43(86)61(105)73-30(6)52(96)82-41(23-112-110-22-40(58(102)83-42)74-45(89)17-65)59(103)77-35(15-44(66)88)56(100)84-48(27(2)3)62(106)78-36(16-47(92)93)55(99)76-34(13-31-18-68-25-70-31)54(98)72-29(5)51(95)75-33(53(97)85-49)10-11-46(90)91/h18-19,25-30,33-43,48-49,87H,7-17,20-24,65H2,1-6H3,(H2,66,88)(H2,67,94)(H,68,70)(H,69,71)(H,72,98)(H,73,105)(H,74,89)(H,75,95)(H,76,99)(H,77,103)(H,78,106)(H,79,101)(H,80,104)(H,81,107)(H,82,96)(H,83,102)(H,84,100)(H,85,97)(H,90,91)(H,92,93)/t28-,29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-,49-/m0/s1

Standard InChI Key:  CXCMVCKZKWSNND-YBUQGGCGSA-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: 1653.87

Molecular Weight (Monoisotopic): 1652.5952

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