3-[(E)-4-(4-benzhydrylpiperazin-1-yl)but-2-enyl]-1H-benzimidazol-2-one

ID: ALA5183752

Chembl Id: CHEMBL5183752

PubChem CID: 168280552

Max Phase: Preclinical

Molecular Formula: C28H30N4O

Molecular Weight: 438.58

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccccc2n1C/C=C/CN1CCN(C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C28H30N4O/c33-28-29-25-15-7-8-16-26(25)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-16,27H,17-22H2,(H,29,33)/b10-9+

Standard InChI Key:  CODKRLIWKWBEBG-MDZDMXLPSA-N

Alternative Forms

1. Parent:

   

   ALA5183752

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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: 438.58

Molecular Weight (Monoisotopic): 438.2420

AlogP: 4.29

#Rotatable Bonds: 7

Polar Surface Area: 44.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.90

CX Basic pKa: 8.11

CX LogP: 5.09

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.00

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