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

ID: ALA3774806

Chembl Id: CHEMBL3774806

PubChem CID: 127030217

Max Phase: Preclinical

Molecular Formula: C25H30N2O3

Molecular Weight: 406.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)O)c2cc(OCCCN3CCCCC3)ccc2n1Cc1ccccc1

Standard InChI:  InChI=1S/C25H30N2O3/c1-19-24(25(28)29)22-17-21(30-16-8-15-26-13-6-3-7-14-26)11-12-23(22)27(19)18-20-9-4-2-5-10-20/h2,4-5,9-12,17H,3,6-8,13-16,18H2,1H3,(H,28,29)

Standard InChI Key:  IPUSOAFUHSYBME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774806

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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: 406.53

Molecular Weight (Monoisotopic): 406.2256

AlogP: 4.95

#Rotatable Bonds: 8

Polar Surface Area: 54.70

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.36

CX Basic pKa: 9.21

CX LogP: 1.92

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.11

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