NA

ID: ALA4753165

PubChem CID: 162653653

Max Phase: Preclinical

Molecular Formula: C68H103N21O21S4

Molecular Weight: 1678.97

Molecule Type: Unknown

Names and Identifiers

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(C)C)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/C68H103N21O21S4/c1-8-33(6)53-66(108)83-43(54(70)96)25-111-113-28-46-62(104)82-42(24-90)59(101)81-41(19-36-23-72-30-74-36)68(110)88-15-9-11-47(88)63(105)75-34(7)55(97)84-45(27-114-112-26-44(60(102)85-46)76-49(91)21-69)61(103)78-38(17-31(2)3)58(100)86-52(32(4)5)65(107)79-39(20-51(94)95)57(99)80-40(18-35-22-71-29-73-35)67(109)89-16-10-12-48(89)64(106)77-37(56(98)87-53)13-14-50(92)93/h22-23,29-34,37-48,52-53,90H,8-21,24-28,69H2,1-7H3,(H2,70,96)(H,71,73)(H,72,74)(H,75,105)(H,76,91)(H,77,106)(H,78,103)(H,79,107)(H,80,99)(H,81,101)(H,82,104)(H,83,108)(H,84,97)(H,85,102)(H,86,100)(H,87,98)(H,92,93)(H,94,95)/t33-,34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-/m0/s1

Standard InChI Key:  QTTNAGAJVLTYSP-NWIFSNKWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4753165

   ---

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

Calculated Properties

Molecular Weight: 1678.97

Molecular Weight (Monoisotopic): 1677.6520

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