ID: ALA3337866

Max Phase: Preclinical

Molecular Formula: C40H50I2N4

Molecular Weight: 586.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]

Standard InChI:  InChI=1S/C40H50N4.2HI/c1-5-25-23-43(3)17-15-39-31-11-7-10-14-34(31)42-22-30-28-20-36-40(16-18-44(36,4)24-26(28)6-2)32-12-8-9-13-33(32)41(38(30)40)21-29(37(39)42)27(25)19-35(39)43;;/h7-14,21-22,25-28,35-38H,5-6,15-20,23-24H2,1-4H3;2*1H/q+2;;/p-2/b29-21-,30-22-;;/t25-,26-,27+,28+,35+,36+,37+,38+,39-,40-,43?,44?;;/m1../s1

Standard InChI Key:  MCBVXLOPMMJBLS-SXEIMUORSA-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

Properties

Molecular Weight: 586.87

Molecular Weight (Monoisotopic): 586.4025

AlogP: 6.58

#Rotatable Bonds: 2

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.49

CX LogP: -2.52

CX LogD: -2.52

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.37

Np Likeness Score: 1.14

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