ID: ALA5269316

Max Phase: Preclinical

Molecular Formula: C17H16N4O3S2

Molecular Weight: 388.47

Representations

Canonical SMILES:  O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2cccnc2)C1

Standard InChI:  InChI=1S/C17H16N4O3S2/c22-17(20-13-3-4-16-15(8-13)19-11-25-16)12-5-7-21(10-12)26(23,24)14-2-1-6-18-9-14/h1-4,6,8-9,11-12H,5,7,10H2,(H,20,22)/t12-/m1/s1

Standard InChI Key:  BOIUIHQACJVPHQ-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: 388.47

Molecular Weight (Monoisotopic): 388.0664

AlogP: 2.34

#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: 2.30

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -2.80

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