NA

ID: ALA4861888

PubChem CID: 164619097

Max Phase: Preclinical

Molecular Formula: C73H107N23O25S2

Molecular Weight: 1770.93

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](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCC[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](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C73H107N23O25S2/c1-3-34(2)57-70(119)92-48(58(76)107)31-122-123-32-49-67(116)91-47(30-97)66(115)90-46(27-56(105)106)72(121)96-22-8-12-50(96)68(117)84-40(11-6-20-80-73(77)78)60(109)83-39(10-5-4-9-38(59(108)93-49)82-53(100)28-74)61(110)87-43(25-52(75)99)64(113)86-42(23-35-14-16-37(98)17-15-35)63(112)88-44(26-55(103)104)65(114)89-45(24-36-29-79-33-81-36)71(120)95-21-7-13-51(95)69(118)85-41(62(111)94-57)18-19-54(101)102/h14-17,29,33-34,38-51,57,97-98H,3-13,18-28,30-32,74H2,1-2H3,(H2,75,99)(H2,76,107)(H,79,81)(H,82,100)(H,83,109)(H,84,117)(H,85,118)(H,86,113)(H,87,110)(H,88,112)(H,89,114)(H,90,115)(H,91,116)(H,92,119)(H,93,108)(H,94,111)(H,101,102)(H,103,104)(H,105,106)(H4,77,78,80)/t34-,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,57-/m0/s1

Standard InChI Key:  QNXNNEMQGFFGGR-LARGJRDBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861888

   ---

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: 1770.93

Molecular Weight (Monoisotopic): 1769.7250

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. Belgi A, Burnley JV, MacRaild CA, Chhabra S, Elnahriry KA, Robinson SD, Gooding SG, Tae HS, Bartels P, Sadeghi M, Zhao FY, Wei H, Spanswick D, Adams DJ, Norton RS, Robinson AJ..  (2021)  Alkyne-Bridged α-Conotoxin Vc1.1 Potently Reverses Mechanical Allodynia in Neuropathic Pain Models.,  64  (6.0): [PMID:33724033] [10.1021/acs.jmedchem.0c02151]

Source

Source(1):

• Scientific Literature