ID: ALA4644395

Max Phase: Preclinical

Molecular Formula: C30H39Cl2F3N6O5S

Molecular Weight: 650.72

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCN(Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(OC)c(C(F)(F)F)c1)CC(C)C.Cl.Cl

Standard InChI:  InChI=1S/C30H37F3N6O5S.2ClH/c1-18(2)16-38(11-12-43-3)17-24-26(20-5-6-23(44-4)21(13-20)30(31,32)33)36-29(45-24)37-27(40)22-14-35-25(15-34-22)39-9-7-19(8-10-39)28(41)42;;/h5-6,13-15,18-19H,7-12,16-17H2,1-4H3,(H,41,42)(H,36,37,40);2*1H

Standard InChI Key:  LVSVXTLVISJRCA-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: 650.72

Molecular Weight (Monoisotopic): 650.2498

AlogP: 5.29

#Rotatable Bonds: 13

Polar Surface Area: 130.01

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.54

CX Basic pKa: 8.40

CX LogP: 2.43

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: -1.77

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