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

ID: ALA5180281

Chembl Id: CHEMBL5180281

PubChem CID: 168272803

Max Phase: Preclinical

Molecular Formula: C30H35N3

Molecular Weight: 437.63

Names and Identifiers

Canonical SMILES:  Cc1cccc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12

Standard InChI:  InChI=1S/C30H35N3/c1-25-11-10-16-28-17-20-32(29(25)28)19-9-8-18-31-21-23-33(24-22-31)30(26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-7,10-17,20,30H,8-9,18-19,21-24H2,1H3

Standard InChI Key:  MMVCFWIFRFFNLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180281

   ---

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: 437.63

Molecular Weight (Monoisotopic): 437.2831

AlogP: 6.14

#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: 6.76

CX LogD: 5.68

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.07

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