ID: ALA5274311

Max Phase: Preclinical

Molecular Formula: C21H21N3O4S2

Molecular Weight: 443.55

Representations

Canonical SMILES:  C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1C(=O)Nc1ccc2scnc2c1

Standard InChI:  InChI=1S/C21H21N3O4S2/c1-13-10-24(30(26,27)16-3-4-19-14(8-16)6-7-28-19)11-17(13)21(25)23-15-2-5-20-18(9-15)22-12-29-20/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3,(H,23,25)/t13-,17+/m1/s1

Standard InChI Key:  WGQMHSUZVPFXPO-DYVFJYSZSA-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: 3.13

#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: 13.46

CX Basic pKa: 2.27

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.78

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