(R)-N-(benzo[d]thiazol-5-yl)-1-(quinolin-6-ylsulfonyl)pyrrolidine-3-carboxamide

ID: ALA5267268

Chembl Id: CHEMBL5267268

Max Phase: Preclinical

Molecular Formula: C21H18N4O3S2

Molecular Weight: 438.53

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3ncccc3c2)C1

Standard InChI:  InChI=1S/C21H18N4O3S2/c26-21(24-16-3-6-20-19(11-16)23-13-29-20)15-7-9-25(12-15)30(27,28)17-4-5-18-14(10-17)2-1-8-22-18/h1-6,8,10-11,13,15H,7,9,12H2,(H,24,26)/t15-/m1/s1

Standard InChI Key:  XOPWYQFJXUSXOB-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA5267268

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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: 438.53

Molecular Weight (Monoisotopic): 438.0820

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 3.73

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -2.53

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