ID: ALA5194493

Max Phase: Preclinical

Molecular Formula: C17H21N3O4

Molecular Weight: 331.37

Representations

Canonical SMILES:  O=C1CNC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1

Standard InChI:  InChI=1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/t12-,13-/m0/s1

Standard InChI Key:  FJUDDUPAGIBKHN-STQMWFEESA-N

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

Properties

Molecular Weight: 331.37

Molecular Weight (Monoisotopic): 331.1532

AlogP: 0.84

#Rotatable Bonds: 3

Polar Surface Area: 71.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.90

CX Basic pKa: 7.55

CX LogP: 0.63

CX LogD: 0.25

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.56

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]

Source

Source(1):

• Scientific Literature