ID: ALA4754374

Max Phase: Preclinical

Molecular Formula: C66H97N21O23S4

Molecular Weight: 1680.89

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(=O)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/C66H97N21O23S4/c1-6-30(4)51-64(108)81-40(52(68)96)23-111-113-26-43-60(104)80-39(22-88)57(101)79-38(16-33-21-70-28-72-33)66(110)86-13-7-9-44(86)61(105)73-31(5)53(97)82-42(25-114-112-24-41(58(102)83-43)74-46(89)19-67)59(103)76-36(18-49(94)95)56(100)84-50(29(2)3)63(107)77-35(17-48(92)93)55(99)78-37(15-32-20-69-27-71-32)65(109)87-14-8-10-45(87)62(106)75-34(54(98)85-51)11-12-47(90)91/h20-21,27-31,34-45,50-51,88H,6-19,22-26,67H2,1-5H3,(H2,68,96)(H,69,71)(H,70,72)(H,73,105)(H,74,89)(H,75,106)(H,76,103)(H,77,107)(H,78,99)(H,79,101)(H,80,104)(H,81,108)(H,82,97)(H,83,102)(H,84,100)(H,85,98)(H,90,91)(H,92,93)(H,94,95)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,50-,51-/m0/s1

Standard InChI Key:  HZQNRUFUQKWDDH-RRRCILPDSA-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: 1680.89

Molecular Weight (Monoisotopic): 1679.5949

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