ID: ALA3037938

Max Phase: Preclinical

Molecular Formula: C54H58Cl2N4O4

Molecular Weight: 827.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C[N+]23CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc(OC)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.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C54H58N4O4.2ClH/c1-59-37-15-11-33(12-16-37)29-57-23-21-53-41-7-3-5-9-43(41)55-49(53)47-39(27-45(53)57)35(31-57)19-25-61-51(47)56-44-10-6-4-8-42(44)54-22-24-58(30-34-13-17-38(60-2)18-14-34)32-36-20-26-62-52(55)48(50(54)56)40(36)28-46(54)58;;/h3-20,39-40,45-52H,21-32H2,1-2H3;2*1H/q+2;;/p-2/t39-,40-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,57?,58?;;/m0../s1

Standard InChI Key:  DOCLEVBRLZJPHB-DUNHHUDBSA-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: 827.08

Molecular Weight (Monoisotopic): 826.4447

AlogP: 7.71

#Rotatable Bonds: 6

Polar Surface Area: 43.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.80

CX LogD: -0.80

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.15

Np Likeness Score: 0.98

References

1. Zlotos DP, Buller S, Stiefl N, Baumann K, Mohr K..  (2004)  Probing the pharmacophore for allosteric ligands of muscarinic M2 receptors: SAR and QSAR studies in a series of bisquaternary salts of caracurine V and related ring systems.,  47  (14): [PMID:15214783] [10.1021/jm0311341]

Source

Source(1):

• Scientific Literature