ID: ALA4642266

Max Phase: Preclinical

Molecular Formula: C30H37Cl2F3N6O4S

Molecular Weight: 632.71

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC(C)(C)C2)cc1C(F)(F)F.Cl.Cl

Standard InChI:  InChI=1S/C30H35F3N6O4S.2ClH/c1-29(2)9-4-10-38(17-29)16-23-25(19-5-6-22(43-3)20(13-19)30(31,32)33)36-28(44-23)37-26(40)21-14-35-24(15-34-21)39-11-7-18(8-12-39)27(41)42;;/h5-6,13-15,18H,4,7-12,16-17H2,1-3H3,(H,41,42)(H,36,37,40);2*1H

Standard InChI Key:  HFROJXONFMIBGD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 632.71

Molecular Weight (Monoisotopic): 632.2393

AlogP: 5.80

#Rotatable Bonds: 8

Polar Surface Area: 120.78

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.24

CX Basic pKa: 8.18

CX LogP: 2.82

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: -1.42

References

1. Tanaka H, Negoro K, Koike T, Tsukamoto I, Yokoyama K, Maeda J, Inagaki Y, Shimoshige Y, Ino K, Ishizu K, Takahashi T..  (2020)  Discovery and structure-activity relationships study of positive allosteric modulators of the M₃ muscarinic acetylcholine receptor.,  28  (13): [PMID:32386953] [10.1016/j.bmc.2020.115531]

Source

Source(1):

• Scientific Literature