ID: ALA5082749

PubChem CID: 166628654

Max Phase: Preclinical

Molecular Formula: C67H98N22O29S6

Molecular Weight: 1868.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@@H]1NC(=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(=O)O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(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/C67H98N22O29S6/c1-119-16-12-32-53(100)79-35(19-47(70)92)56(103)82-37(20-48(71)93)64(111)88-14-4-7-45(88)63(110)81-36(21-50(95)96)57(104)78-33(17-29-8-10-30(11-9-29)118-124(115,116)117)54(101)87-43(66(113)114)28-123-122-27-42-61(108)84-39(24-90)58(105)83-38(22-51(97)98)65(112)89-15-3-6-44(89)62(109)77-31(5-2-13-74-67(72)73)52(99)85-41(60(107)80-34(18-46(69)91)55(102)76-32)26-121-120-25-40(59(106)86-42)75-49(94)23-68/h8-11,31-45,90H,2-7,12-28,68H2,1H3,(H2,69,91)(H2,70,92)(H2,71,93)(H,75,94)(H,76,102)(H,77,109)(H,78,104)(H,79,100)(H,80,107)(H,81,110)(H,82,103)(H,83,105)(H,84,108)(H,85,99)(H,86,106)(H,87,101)(H,95,96)(H,97,98)(H,113,114)(H4,72,73,74)(H,115,116,117)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

Standard InChI Key:  IJYMBMDTVAYQHZ-HVKKXNSXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5082749

   ---

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: 1868.05

Molecular Weight (Monoisotopic): 1866.5194

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. Wang S, Zhu X, Zhangsun M, Wu Y, Yu J, Harvey PJ, Kaas Q, Zhangsun D, Craik DJ, Luo S..  (2021)  Engineered Conotoxin Differentially Blocks and Discriminates Rat and Human α7 Nicotinic Acetylcholine Receptors.,  64  (9.0): [PMID:33902275] [10.1021/acs.jmedchem.0c02079]

2. Ho TNT, Lee HS, Swaminathan S, Goodwin L, Rai N, Ushay B, Lewis RJ, Rosengren KJ, Conibear AC..  (2021)  Posttranslational modifications of α-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding.,  12  (9.0): [PMID:34671739] [10.1039/D1MD00182E]

Source

Source(1):

• Scientific Literature