(1S,9R,15S,17R,18R,19S,20S,28R,35S,37R,38R,39S)-14,34-dimethyl-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 diiodide

ID: ALA3337858

Chembl Id: CHEMBL3337858

PubChem CID: 118714966

Max Phase: Preclinical

Molecular Formula: C39H44I2N4O2

Molecular Weight: 600.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OC=C7C[N+]8(C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[I-].[I-]

Standard InChI:  InChI=1S/C39H44N4O2.2HI/c1-42-14-12-38-27-8-4-6-10-29(27)41-34(38)32-24(17-30(38)42)22(19-42)11-16-44-36(32)40-28-9-5-3-7-26(28)39-13-15-43(2)20-23-21-45-37(41)33(35(39)40)25(23)18-31(39)43;;/h3-11,21,24-25,30-37H,12-20H2,1-2H3;2*1H/q+2;;/p-2/t24-,25-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,42?,43?;;/m0../s1

Standard InChI Key:  SIEVQGMWOMEGBR-IVTOCARJSA-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: 600.81

Molecular Weight (Monoisotopic): 600.3453

AlogP: 4.51

#Rotatable Bonds: ┄

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -4.16

CX LogD: -4.16

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.33

Np Likeness Score: 1.80

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