ID: ALA5266028

Max Phase: Preclinical

Molecular Formula: C18H18N4O3S2

Molecular Weight: 402.50

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc4scnc4c3)C2)cn1

Standard InChI:  InChI=1S/C18H18N4O3S2/c1-12-2-4-15(9-19-12)27(24,25)22-7-6-13(10-22)18(23)21-14-3-5-17-16(8-14)20-11-26-17/h2-5,8-9,11,13H,6-7,10H2,1H3,(H,21,23)/t13-/m1/s1

Standard InChI Key:  WICSBHDNPYYCGN-CYBMUJFWSA-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: 402.50

Molecular Weight (Monoisotopic): 402.0820

AlogP: 2.65

#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: 2.41

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -2.72

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