NA

ID: ALA4878856

Chembl Id: CHEMBL4878856

PubChem CID: 164626684

Max Phase: Preclinical

Molecular Formula: C67H104N24O20S4

Molecular Weight: 1693.99

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](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)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/C67H104N24O20S4/c1-31(2)17-38-56(101)86-43(52(69)97)25-112-114-28-46-61(106)84-41(23-92)57(102)83-40(19-35-22-73-30-76-35)66(111)90-15-7-10-47(90)62(107)77-33(5)53(98)87-45(27-115-113-26-44(59(104)88-46)78-49(94)20-68)60(105)85-42(24-93)58(103)89-51(32(3)4)64(109)80-36(9-6-14-74-67(70)71)54(99)82-39(18-34-21-72-29-75-34)65(110)91-16-8-11-48(91)63(108)79-37(55(100)81-38)12-13-50(95)96/h21-22,29-33,36-48,51,92-93H,6-20,23-28,68H2,1-5H3,(H2,69,97)(H,72,75)(H,73,76)(H,77,107)(H,78,94)(H,79,108)(H,80,109)(H,81,100)(H,82,99)(H,83,102)(H,84,106)(H,85,105)(H,86,101)(H,87,98)(H,88,104)(H,89,103)(H,95,96)(H4,70,71,74)/t33-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-/m0/s1

Standard InChI Key:  MXJPOFBPCRQRTD-IRTLDGDBSA-N

Alternative Forms

1. Parent:

   

   ALA4878856

   ---

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: 1693.99

Molecular Weight (Monoisotopic): 1692.6742

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HBA: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. 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