ID: ALA5220893

Max Phase: Preclinical

Molecular Formula: C21H21N3O4S2

Molecular Weight: 443.55

Representations

Canonical SMILES:  O=C(Nc1cnc2sccc2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1

Standard InChI:  InChI=1S/C21H21N3O4S2/c25-20(23-17-11-16-6-10-29-21(16)22-13-17)14-3-7-24(8-4-14)30(26,27)18-1-2-19-15(12-18)5-9-28-19/h1-2,6,10-14H,3-5,7-9H2,(H,23,25)

Standard InChI Key:  AMSVUJNPDHGSTF-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: 443.55

Molecular Weight (Monoisotopic): 443.0973

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.25

CX Basic pKa: 1.66

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -2.27

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