1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-methoxy-indole

ID: ALA5197076

Chembl Id: CHEMBL5197076

PubChem CID: 168288943

Max Phase: Preclinical

Molecular Formula: C30H35N3O

Molecular Weight: 453.63

Names and Identifiers

Canonical SMILES:  COc1ccc2c(ccn2CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1

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

Standard InChI Key:  RRSIEECFZBTGLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197076

   ---

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: 8.44

CX LogP: 6.09

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.17

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