ID: ALA5278923

Max Phase: Preclinical

Molecular Formula: C21H18F3N3O4S2

Molecular Weight: 497.52

Representations

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

Standard InChI:  InChI=1S/C21H18F3N3O4S2/c22-21(23,24)16-10-27(33(29,30)14-2-3-18-12(7-14)5-6-31-18)9-15(16)20(28)26-13-1-4-19-17(8-13)25-11-32-19/h1-4,7-8,11,15-16H,5-6,9-10H2,(H,26,28)/t15-,16-/m0/s1

Standard InChI Key:  CYWDKJNMGSFKDM-HOTGVXAUSA-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: 497.52

Molecular Weight (Monoisotopic): 497.0691

AlogP: 3.67

#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: 13.44

CX Basic pKa: 2.27

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -1.87

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