1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-3-carbonitrile

ID: ALA5182856

Chembl Id: CHEMBL5182856

PubChem CID: 168284093

Max Phase: Preclinical

Molecular Formula: C30H32N4

Molecular Weight: 448.61

Names and Identifiers

Canonical SMILES:  N#Cc1cn(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc12

Standard InChI:  InChI=1S/C30H32N4/c31-23-27-24-34(29-16-8-7-15-28(27)29)18-10-9-17-32-19-21-33(22-20-32)30(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,11-16,24,30H,9-10,17-22H2

Standard InChI Key:  GWEOJJABOJFGLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182856

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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: 448.61

Molecular Weight (Monoisotopic): 448.2627

AlogP: 5.70

#Rotatable Bonds: 8

Polar Surface Area: 35.20

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 6.10

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.33

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