NA

ID: ALA4751264

PubChem CID: 162651534

Max Phase: Preclinical

Molecular Formula: C68H104N22O21S4

Molecular Weight: 1693.98

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](CCCCN)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/C68H104N22O21S4/c1-6-33(4)53-66(109)84-43(54(71)97)26-112-114-29-46-62(105)83-42(25-91)59(102)82-41(20-36-24-73-31-75-36)68(111)89-17-9-12-47(89)63(106)76-34(5)55(98)85-45(28-115-113-27-44(60(103)86-46)77-49(92)22-70)61(104)78-37(11-7-8-16-69)56(99)87-52(32(2)3)65(108)80-39(21-51(95)96)58(101)81-40(19-35-23-72-30-74-35)67(110)90-18-10-13-48(90)64(107)79-38(57(100)88-53)14-15-50(93)94/h23-24,30-34,37-48,52-53,91H,6-22,25-29,69-70H2,1-5H3,(H2,71,97)(H,72,74)(H,73,75)(H,76,106)(H,77,92)(H,78,104)(H,79,107)(H,80,108)(H,81,101)(H,82,102)(H,83,105)(H,84,109)(H,85,98)(H,86,103)(H,87,99)(H,88,100)(H,93,94)(H,95,96)/t33-,34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-/m0/s1

Standard InChI Key:  PMTPMFTWAOEEMT-NWIFSNKWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4751264

   ---

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: 1693.98

Molecular Weight (Monoisotopic): 1692.6629

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