(4-(3-methyl-3-phenylbutyl)piperazin-1-yl)((4R)-2-(pyridin-3-yl)thiazolidin-4-yl)methanone

ID: ALA5284792

Chembl Id: CHEMBL5284792

Max Phase: Preclinical

Molecular Formula: C24H32N4OS

Molecular Weight: 424.61

Names and Identifiers

Canonical SMILES:  CC(C)(CCN1CCN(C(=O)[C@@H]2CSC(c3cccnc3)N2)CC1)c1ccccc1

Standard InChI:  InChI=1S/C24H32N4OS/c1-24(2,20-8-4-3-5-9-20)10-12-27-13-15-28(16-14-27)23(29)21-18-30-22(26-21)19-7-6-11-25-17-19/h3-9,11,17,21-22,26H,10,12-16,18H2,1-2H3/t21-,22?/m0/s1

Standard InChI Key:  HEXKEOJEDCYAPX-HMTLIYDFSA-N

Alternative Forms

1. Parent:

   

   ALA5284792

   ---

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: 424.61

Molecular Weight (Monoisotopic): 424.2297

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.87

CX LogP: 3.09

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.77

Np Likeness Score: -0.97

References

1. Kashif Khan R, Meanwell NA, Hager HH..  (2022)  Pseudoprolines as stereoelectronically tunable proline isosteres.,  75  [PMID:36096342] [10.1016/j.bmcl.2022.128983]

Source

Source(1):

• Scientific Literature