1-(4-(4-(((S)-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)piperazin-1-yl)-1,2,5-thiadiazol-3-yl)-3-methylpyrrolidin-2-one

ID: ALA5269319

Chembl Id: CHEMBL5269319

Max Phase: Preclinical

Molecular Formula: C20H25N5O3S

Molecular Weight: 415.52

Names and Identifiers

Canonical SMILES:  CC1CCN(c2nsnc2N2CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O

Standard InChI:  InChI=1S/C20H25N5O3S/c1-14-6-7-25(20(14)26)19-18(21-29-22-19)24-10-8-23(9-11-24)12-15-13-27-16-4-2-3-5-17(16)28-15/h2-5,14-15H,6-13H2,1H3/t14?,15-/m0/s1

Standard InChI Key:  BOZPDMNGWDEVIQ-LOACHALJSA-N

Alternative Forms

1. Parent:

   

   ALA5269319

   ---

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: 415.52

Molecular Weight (Monoisotopic): 415.1678

AlogP: 1.87

#Rotatable Bonds: 4

Polar Surface Area: 71.03

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.26

CX LogP: 2.75

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -0.93

References

1. Wang S, Haikarainen A, Pohjakallio A, Sipilä J, Kaskinoro J, Juhila S, Jalava N, Koskinen M, Vesajoki M, Kumpulainen E, Pystynen J, Koskelainen T, Holm P, Din Belle D..  (2022)  Development of benzodioxine-heteroarylpiperazines as highly potent and selective α2c antagonists.,  77  [PMID:36174834] [10.1016/j.bmcl.2022.129005]

Source

Source(1):

• Scientific Literature