ID: ALA5266790

Max Phase: Preclinical

Molecular Formula: C20H19N3O4S2

Molecular Weight: 429.52

Representations

Canonical SMILES:  [2H]C1([2H])Oc2ccc(S(=O)(=O)N3CC[C@@H](C(=O)Nc4ccc5scnc5c4)C3)cc2C1([2H])[2H]

Standard InChI:  InChI=1S/C20H19N3O4S2/c24-20(22-15-1-4-19-17(10-15)21-12-28-19)14-5-7-23(11-14)29(25,26)16-2-3-18-13(9-16)6-8-27-18/h1-4,9-10,12,14H,5-8,11H2,(H,22,24)/t14-/m1/s1/i6D2,8D2

Standard InChI Key:  BRMNBWQFOPPKRW-KXUKEEQVSA-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: 429.52

Molecular Weight (Monoisotopic): 429.0817

AlogP: 2.88

#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: 13.47

CX Basic pKa: 2.27

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -2.41

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