(R)-1-(benzo[d][1,3]dioxol-5-ylsulfonyl)-N-(benzo[d]thiazol-5-yl)pyrrolidine-3-carboxamide

ID: ALA5270574

Chembl Id: CHEMBL5270574

Max Phase: Preclinical

Molecular Formula: C19H17N3O5S2

Molecular Weight: 431.50

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1

Standard InChI:  InChI=1S/C19H17N3O5S2/c23-19(21-13-1-4-18-15(7-13)20-10-28-18)12-5-6-22(9-12)29(24,25)14-2-3-16-17(8-14)27-11-26-16/h1-4,7-8,10,12H,5-6,9,11H2,(H,21,23)/t12-/m1/s1

Standard InChI Key:  XFPVVPBGGPITCQ-GFCCVEGCSA-N

Alternative Forms

1. Parent:

   

   ALA5270574

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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

Calculated Properties

Molecular Weight: 431.50

Molecular Weight (Monoisotopic): 431.0610

AlogP: 2.67

#Rotatable Bonds: 4

Polar Surface Area: 97.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 2.27

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -2.27

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