(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-bis[(4-nitrophenyl)methyl]-10,29-dioxa-8,14,27,34-tetraazatridecacyclo[32.5.2.2^{14,20}.0^{1,35}.0^{2,7}.0^{8,39}.0^{9,18}.0^{12,17}.0^{15,20}.0^{19,27}.0^{21,26}.0^{28,38}.0^{32,37}]tritetraconta-2(7),3,5,11,21,23,25,31-octaene-14,34-diium dibromide

ID: ALA3337860

Chembl Id: CHEMBL3337860

PubChem CID: 118714971

Max Phase: Preclinical

Molecular Formula: C51H50Br2N6O6

Molecular Weight: 843.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(C[N+]23CC[C@@]45c6ccccc6N6[C@@H]7OC=C8C[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC[C@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C51H50N6O6.2BrH/c58-54(59)34-13-9-30(10-14-34)25-56-20-18-50-39-6-2-4-8-41(39)53-46(50)44-36(23-42(50)56)32(27-56)17-22-62-48(44)52-40-7-3-1-5-38(40)51-19-21-57(26-31-11-15-35(16-12-31)55(60)61)28-33-29-63-49(53)45(47(51)52)37(33)24-43(51)57;;/h1-17,29,36-37,42-49H,18-28H2;2*1H/q+2;;/p-2/t36-,37-,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,56?,57?;;/m0../s1

Standard InChI Key:  WHKGBLISPRADIX-RFKPOCFHSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 843.00

Molecular Weight (Monoisotopic): 842.3781

AlogP: 7.47

#Rotatable Bonds: 6

Polar Surface Area: 111.22

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.83

CX LogD: -0.83

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.09

Np Likeness Score: 0.96

References

1. Zlotos DP, Tränkle C, Holzgrabe U, Gündisch D, Jensen AA..  (2014)  Semisynthetic analogues of toxiferine I and their pharmacological properties at α7 nAChRs, muscle-type nAChRs, and the allosteric binding site of muscarinic M2 receptors.,  77  (9): [PMID:25192059] [10.1021/np500259j]

Source

Source(1):

• Scientific Literature