1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-methoxy-indole

ID: ALA5207673

Chembl Id: CHEMBL5207673

PubChem CID: 168297253

Max Phase: Preclinical

Molecular Formula: C30H35N3O

Molecular Weight: 453.63

Names and Identifiers

Canonical SMILES:  COc1cccc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12

Standard InChI:  InChI=1S/C30H35N3O/c1-34-28-16-10-15-27-17-20-32(30(27)28)19-9-8-18-31-21-23-33(24-22-31)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-7,10-17,20,29H,8-9,18-19,21-24H2,1H3

Standard InChI Key:  NHWGQWBHKDUEPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207673

   ---

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: 453.63

Molecular Weight (Monoisotopic): 453.2780

AlogP: 5.84

#Rotatable Bonds: 9

Polar Surface Area: 20.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.45

CX LogP: 6.09

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.94

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