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

ID: ALA5277971

Chembl Id: CHEMBL5277971

Max Phase: Preclinical

Molecular Formula: C21H27N5O3S

Molecular Weight: 429.55

Names and Identifiers

Canonical SMILES:  CC1(C)CCN(c2nsnc2N2CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O

Standard InChI:  InChI=1S/C21H27N5O3S/c1-21(2)7-8-26(20(21)27)19-18(22-30-23-19)25-11-9-24(10-12-25)13-15-14-28-16-5-3-4-6-17(16)29-15/h3-6,15H,7-14H2,1-2H3/t15-/m0/s1

Standard InChI Key:  MIOPBAJPPLIHMU-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5277971

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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: 429.55

Molecular Weight (Monoisotopic): 429.1835

AlogP: 2.26

#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: 3.30

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.74

Np Likeness Score: -0.76

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