ID: ALA5289488

Max Phase: Preclinical

Molecular Formula: C21H19N3O4S2

Molecular Weight: 441.53

Representations

Canonical SMILES:  O=C(Nc1ccc2scnc2c1)C12CC1CN(S(=O)(=O)c1ccc3c(c1)CCO3)C2

Standard InChI:  InChI=1S/C21H19N3O4S2/c25-20(23-15-1-4-19-17(8-15)22-12-29-19)21-9-14(21)10-24(11-21)30(26,27)16-2-3-18-13(7-16)5-6-28-18/h1-4,7-8,12,14H,5-6,9-11H2,(H,23,25)

Standard InChI Key:  JMZLKFORVIWKIB-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: 441.53

Molecular Weight (Monoisotopic): 441.0817

AlogP: 2.88

#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: 13.32

CX Basic pKa: 2.27

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.38

References

1. Orsi DL, Felts AS, Rodriguez AL, Vinson PN, Cho HP, 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 2: Pyrrolidine amide-based antagonists.,  78  [PMID:36228968] [10.1016/j.bmcl.2022.129021]

Source

Source(1):

• Scientific Literature