1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-6-methyl-indole

ID: ALA5207374

Chembl Id: CHEMBL5207374

PubChem CID: 168294925

Max Phase: Preclinical

Molecular Formula: C30H35N3

Molecular Weight: 437.63

Names and Identifiers

Canonical SMILES:  Cc1ccc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1

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

Standard InChI Key:  YLADANKPXRAMOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207374

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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: 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: 8.44

CX LogP: 6.76

CX LogD: 5.68

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.28

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