5-Bromo-1-(4-chlorobutyl)-3-(piperidin-1-ylmethyl)-1H-indole

ID: ALA4536075

Chembl Id: CHEMBL4536075

PubChem CID: 155548630

Max Phase: Preclinical

Molecular Formula: C18H24BrClN2

Molecular Weight: 383.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  ClCCCCn1cc(CN2CCCCC2)c2cc(Br)ccc21

Standard InChI:  InChI=1S/C18H24BrClN2/c19-16-6-7-18-17(12-16)15(13-21-9-3-1-4-10-21)14-22(18)11-5-2-8-20/h6-7,12,14H,1-5,8-11,13H2

Standard InChI Key:  CQFIMMBLQGFWDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4536075

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 383.76

Molecular Weight (Monoisotopic): 382.0811

AlogP: 5.41

#Rotatable Bonds: 6

Polar Surface Area: 8.17

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.71

CX LogP: 5.10

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -1.52

References

1. Lajarín-Cuesta R, Nanclares C, Arranz-Tagarro JA, González-Lafuente L, Arribas RL, Araujo de Brito M, Gandía L, de Los Ríos C..  (2016)  Gramine Derivatives Targeting Ca(2+) Channels and Ser/Thr Phosphatases: A New Dual Strategy for the Treatment of Neurodegenerative Diseases.,  59  (13): [PMID:27280380] [10.1021/acs.jmedchem.6b00478]

Source

Source(1):

• Scientific Literature