NA

ID: ALA4439678

Chembl Id: CHEMBL4439678

PubChem CID: 155513989

Max Phase: Preclinical

Molecular Formula: C66H99N23O21S4

Molecular Weight: 1678.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)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(N)=O)NC(=O)[C@H](C(C)C)NC(=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(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/C66H99N23O21S4/c1-29(2)14-35-55(99)84-41(52(70)96)23-111-113-26-44-61(105)83-40(22-90)58(102)82-39(16-33-21-72-28-74-33)66(110)88-12-6-8-45(88)62(106)75-31(5)53(97)85-43(25-114-112-24-42(59(103)86-44)76-49(93)19-67)60(104)79-37(18-48(69)92)57(101)87-51(30(3)4)64(108)80-36(17-47(68)91)56(100)81-38(15-32-20-71-27-73-32)65(109)89-13-7-9-46(89)63(107)77-34(54(98)78-35)10-11-50(94)95/h20-21,27-31,34-46,51,90H,6-19,22-26,67H2,1-5H3,(H2,68,91)(H2,69,92)(H2,70,96)(H,71,73)(H,72,74)(H,75,106)(H,76,93)(H,77,107)(H,78,98)(H,79,104)(H,80,108)(H,81,100)(H,82,102)(H,83,105)(H,84,99)(H,85,97)(H,86,103)(H,87,101)(H,94,95)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,51-/m0/s1

Standard InChI Key:  SGVSOCSOUHHZAS-VSZQRYKDSA-N

Alternative Forms

1. Parent:

   

   ALA4439678

   ---

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: 1678.93

Molecular Weight (Monoisotopic): 1677.6269

AlogP: ┄

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HBA: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Hone AJ, Fisher F, Christensen S, Gajewiak J, Larkin D, Whiteaker P, McIntosh JM..  (2019)  PeIA-5466: A Novel Peptide Antagonist Containing Non-natural Amino Acids That Selectively Targets α3β2 Nicotinic Acetylcholine Receptors.,  62  (13): [PMID:31194549] [10.1021/acs.jmedchem.9b00566]

2. Hone AJ, Kaas Q, Kearns I, Hararah F, Gajewiak J, Christensen S, Craik DJ, McIntosh JM..  (2021)  Computational and Functional Mapping of Human and Rat α6β4 Nicotinic Acetylcholine Receptors Reveals Species-Specific Ligand-Binding Motifs.,  64  (3.0): [PMID:33523678] [10.1021/acs.jmedchem.0c01973]

Source

Source(1):

• Scientific Literature