ID: ALA5274958

Max Phase: Preclinical

Molecular Formula: C19H16N4O3S3

Molecular Weight: 444.56

Representations

Canonical SMILES:  O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3ncsc3c2)C1

Standard InChI:  InChI=1S/C19H16N4O3S3/c24-19(22-13-1-4-17-16(7-13)21-11-27-17)12-5-6-23(9-12)29(25,26)14-2-3-15-18(8-14)28-10-20-15/h1-4,7-8,10-12H,5-6,9H2,(H,22,24)/t12-/m1/s1

Standard InChI Key:  HHROSVVAPDRMPX-GFCCVEGCSA-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: 444.56

Molecular Weight (Monoisotopic): 444.0385

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.47

CX Basic pKa: 2.37

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -2.45

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