ID: ALA5283291

Max Phase: Preclinical

Molecular Formula: C21H21N3O3S2

Molecular Weight: 427.55

Representations

Canonical SMILES:  O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)C1

Standard InChI:  InChI=1S/C21H21N3O3S2/c25-21(23-17-5-7-20-19(11-17)22-13-28-20)16-8-9-24(12-16)29(26,27)18-6-4-14-2-1-3-15(14)10-18/h4-7,10-11,13,16H,1-3,8-9,12H2,(H,23,25)/t16-/m1/s1

Standard InChI Key:  IPFPIYRVGTYDIF-MRXNPFEDSA-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: 427.55

Molecular Weight (Monoisotopic): 427.1024

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.47

CX Basic pKa: 2.27

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -2.43

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