(S)-1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-4-(3-(methoxymethyl)pyridin-2-yl)piperazine

ID: ALA4302506

Chembl Id: CHEMBL4302506

Cas Number: 1227170-43-5

PubChem CID: 46209194

Max Phase: Phase

Molecular Formula: C20H25N3O3

Molecular Weight: 355.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(3): 11c-orm-13070 | Orm-13070 c-11 | (11C)ORM-13070

Canonical SMILES:  COCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1

Standard InChI:  InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1

Standard InChI Key:  VGIYMYGMVXPMKV-KRWDZBQOSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA4302506

   ORM-13070 C-11

2. Parent:

   

   ALA4302506

   ORM-13070

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 355.44

Molecular Weight (Monoisotopic): 355.1896

AlogP: 2.19

#Rotatable Bonds: 5

Polar Surface Area: 47.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.98

CX LogP: 2.56

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.00

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)  2,3-Dihydrobenzo-dioxine piperidine derivatives as potent and selective α2c antagonists.,  69  [PMID:35569686] [10.1016/j.bmcl.2022.128783]

2. 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