ID: ALA5219464

Max Phase: Preclinical

Molecular Formula: C22H23N3O4S2

Molecular Weight: 457.58

Representations

Canonical SMILES:  CN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)c1ccc2scnc2c1

Standard InChI:  InChI=1S/C22H23N3O4S2/c1-24(17-2-5-21-19(13-17)23-14-30-21)22(26)15-6-9-25(10-7-15)31(27,28)18-3-4-20-16(12-18)8-11-29-20/h2-5,12-15H,6-11H2,1H3

Standard InChI Key:  AEQQHQBIXAUWKK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 457.58

Molecular Weight (Monoisotopic): 457.1130

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 79.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.24

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -2.03

References

1. Capstick RA, Whomble D, Orsi DL, Felts AS, Rodriguez AL, Vinson PN, Chang S, Blobaum AL, Niswender CM, Conn PJ, Jones CK, Lindsley CW, Han C..  (2022)  Discovery of a potent M₅ antagonist with improved clearance profile. Part 1: Piperidine amide-based antagonists.,  76  [PMID:36113671] [10.1016/j.bmcl.2022.128988]

Source

Source(1):

• Scientific Literature