3-[3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propyl]-1H-benzimidazol-2-one

ID: ALA5193421

Chembl Id: CHEMBL5193421

PubChem CID: 26572204

Max Phase: Preclinical

Molecular Formula: C20H23N5O5S

Molecular Weight: 445.50

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccccc2n1CCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

Standard InChI:  InChI=1S/C20H23N5O5S/c26-20-21-18-4-1-2-5-19(18)24(20)11-3-10-22-12-14-23(15-13-22)31(29,30)17-8-6-16(7-9-17)25(27)28/h1-2,4-9H,3,10-15H2,(H,21,26)

Standard InChI Key:  YWKACMSTPBMOET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193421

   3-[3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propyl]-1H-benzimidazol-2-one

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: 445.50

Molecular Weight (Monoisotopic): 445.1420

AlogP: 1.63

#Rotatable Bonds: 7

Polar Surface Area: 121.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: 5.45

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.99

References

1. Yamagiwa N, Komine M, Hanaoka F, Nobuta T, Yoshida K, Ito M, Matsuoka I..  (2022)  Exploratory study of oxatomide derivatives with high P2X₇ receptor inhibitory activity.,  77  [PMID:36283612] [10.1016/j.bmcl.2022.129035]

Source

Source(1):

• Scientific Literature