ID: ALA5265763

Max Phase: Preclinical

Molecular Formula: C18H22N6O3S

Molecular Weight: 402.48

Representations

Canonical SMILES:  O=C1NCCN1c1nsnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1

Standard InChI:  InChI=1S/C18H22N6O3S/c25-18-19-5-6-24(18)17-16(20-28-21-17)23-9-7-22(8-10-23)11-13-12-26-14-3-1-2-4-15(14)27-13/h1-4,13H,5-12H2,(H,19,25)/t13-/m0/s1

Standard InChI Key:  NCGGQQBQYOWAIH-ZDUSSCGKSA-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: 402.48

Molecular Weight (Monoisotopic): 402.1474

AlogP: 1.03

#Rotatable Bonds: 4

Polar Surface Area: 83.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.26

CX LogP: 1.69

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.82

Np Likeness Score: -1.29

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