ID: ALA5269842

Max Phase: Preclinical

Molecular Formula: C17H15ClN4O3S2

Molecular Weight: 422.92

Representations

Canonical SMILES:  O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)nc2)C1

Standard InChI:  InChI=1S/C17H15ClN4O3S2/c18-16-4-2-13(8-19-16)27(24,25)22-6-5-11(9-22)17(23)21-12-1-3-15-14(7-12)20-10-26-15/h1-4,7-8,10-11H,5-6,9H2,(H,21,23)/t11-/m1/s1

Standard InChI Key:  NPMXKZYGSXYOLJ-LLVKDONJSA-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: 422.92

Molecular Weight (Monoisotopic): 422.0274

AlogP: 2.99

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.47

CX Basic pKa: 2.27

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -2.78

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