(S)-1-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)piperazin-1-yl)pyridin-3-yl)pyrrolidin-2-one

ID: ALA5267200

Chembl Id: CHEMBL5267200

Max Phase: Preclinical

Molecular Formula: C22H26N4O3

Molecular Weight: 394.48

Names and Identifiers

Canonical SMILES:  O=C1CCCN1c1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1

Standard InChI:  InChI=1S/C22H26N4O3/c27-21-8-4-10-26(21)18-5-3-9-23-22(18)25-13-11-24(12-14-25)15-17-16-28-19-6-1-2-7-20(19)29-17/h1-3,5-7,9,17H,4,8,10-16H2/t17-/m0/s1

Standard InChI Key:  RMDFCDZHESVZLT-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5267200

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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: 394.48

Molecular Weight (Monoisotopic): 394.2005

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 58.14

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.91

CX LogP: 2.01

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -1.14

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