1-Benzyl-2-methyl-5-(3-(piperidin-1-yl)propoxy)-1H-indole

ID: ALA3775722

Chembl Id: CHEMBL3775722

PubChem CID: 127030216

Max Phase: Preclinical

Molecular Formula: C24H30N2O

Molecular Weight: 362.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2cc(OCCCN3CCCCC3)ccc2n1Cc1ccccc1

Standard InChI:  InChI=1S/C24H30N2O/c1-20-17-22-18-23(27-16-8-15-25-13-6-3-7-14-25)11-12-24(22)26(20)19-21-9-4-2-5-10-21/h2,4-5,9-12,17-18H,3,6-8,13-16,19H2,1H3

Standard InChI Key:  WQWQPXUADPOHPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775722

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 362.52

Molecular Weight (Monoisotopic): 362.2358

AlogP: 5.25

#Rotatable Bonds: 7

Polar Surface Area: 17.40

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.22

CX LogP: 4.99

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.46

References

1. Lepri S, Buonerba F, Goracci L, Velilla I, Ruzziconi R, Schindler BD, Seo SM, Kaatz GW, Cruciani G..  (2016)  Indole Based Weapons to Fight Antibiotic Resistance: A Structure-Activity Relationship Study.,  59  (3): [PMID:26757340] [10.1021/acs.jmedchem.5b01219]

Source

Source(1):

• Scientific Literature