ID: ALA4218339

Max Phase: Preclinical

Molecular Formula: C18H17ClN2S

Molecular Weight: 328.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S

Standard InChI:  InChI=1S/C18H17ClN2S/c1-11(2)16-18(22)20-15-9-8-13(19)10-14(15)17(21-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,20,22)/t16-/m0/s1

Standard InChI Key:  ZBDGSGHUORCIBV-INIZCTEOSA-N

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: 328.87

Molecular Weight (Monoisotopic): 328.0801

AlogP: 4.95

#Rotatable Bonds: 2

Polar Surface Area: 24.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.27

CX Basic pKa: 3.80

CX LogP: 5.56

CX LogD: 5.51

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.45

References

1. Flohr A, Hutter R, Mueller B, Bohnert C, Pellisson M, Schaffhauser H..  (2017)  Discovery of the first low-shift positive allosteric modulators for the muscarinic M1 receptor.,  27  (24): [PMID:29146472] [10.1016/j.bmcl.2017.11.008]

Source

Source(1):

• Scientific Literature