1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5,6-difluoro-indole

ID: ALA5182908

Chembl Id: CHEMBL5182908

PubChem CID: 168279483

Max Phase: Preclinical

Molecular Formula: C29H31F2N3

Molecular Weight: 459.58

Names and Identifiers

Canonical SMILES:  Fc1cc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1F

Standard InChI:  InChI=1S/C29H31F2N3/c30-26-21-25-13-16-33(28(25)22-27(26)31)15-8-7-14-32-17-19-34(20-18-32)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-13,16,21-22,29H,7-8,14-15,17-20H2

Standard InChI Key:  WIFCPCVOEQVWIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182908

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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: 459.58

Molecular Weight (Monoisotopic): 459.2486

AlogP: 6.11

#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: 8.44

CX LogP: 6.53

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.32

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