ID: ALA2311018

Max Phase: Preclinical

Molecular Formula: C52H54Br2N4O2

Molecular Weight: 767.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1=C2C[N@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9(Cc%10ccccc%10)CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@@H]53)[C@H]%10[C@H]7[C@H]8C[C@@H]%119.[Br-].[Br-]

Standard InChI:  InChI=1S/C52H54N4O2.2BrH/c1-3-11-33(12-4-1)29-55-23-21-51-39-15-7-9-17-41(39)53-47(51)45-37(27-43(51)55)35(31-55)19-25-57-49(45)54-42-18-10-8-16-40(42)52-22-24-56(30-34-13-5-2-6-14-34)32-36-20-26-58-50(53)46(48(52)54)38(36)28-44(52)56;;/h1-20,37-38,43-50H,21-32H2;2*1H/q+2;;/p-2/t37-,38-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,55+,56+;;/m0../s1

Standard InChI Key:  UGKVJJIXEUNOEA-ZAXHZHLMSA-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: 767.03

Molecular Weight (Monoisotopic): 766.4236

AlogP: 7.70

#Rotatable Bonds: 4

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.49

CX LogD: -0.49

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.16

Np Likeness Score: 1.07

References

1. Zlotos DP, Buller S, Tränkle C, Mohr K..  (2000)  Bisquaternary caracurine V derivatives as allosteric modulators of ligand binding to M2 acetylcholine receptors.,  10  (22): [PMID:11086722] [10.1016/s0960-894x(00)00509-6]

Source

Source(1):

• Scientific Literature