1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-4-fluoro-indole

ID: ALA5171001

Chembl Id: CHEMBL5171001

PubChem CID: 168269571

Max Phase: Preclinical

Molecular Formula: C29H32FN3

Molecular Weight: 441.59

Names and Identifiers

Canonical SMILES:  Fc1cccc2c1ccn2CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C29H32FN3/c30-27-14-9-15-28-26(27)16-19-32(28)18-8-7-17-31-20-22-33(23-21-31)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,9-16,19,29H,7-8,17-18,20-23H2

Standard InChI Key:  HPSKKNWRAVRARK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171001

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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: 441.59

Molecular Weight (Monoisotopic): 441.2580

AlogP: 5.97

#Rotatable Bonds: 8

Polar Surface Area: 11.41

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.45

CX LogP: 6.39

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.40

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