Ethyl 1-(3-Methylbenzyl)-2-methyl-5-(3-(piperidin-1-yl)propoxy)-1H-indole-3-carboxylate

ID: ALA3774886

Chembl Id: CHEMBL3774886

PubChem CID: 127030514

Max Phase: Preclinical

Molecular Formula: C28H36N2O3

Molecular Weight: 448.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)n(Cc2cccc(C)c2)c2ccc(OCCCN3CCCCC3)cc12

Standard InChI:  InChI=1S/C28H36N2O3/c1-4-32-28(31)27-22(3)30(20-23-11-8-10-21(2)18-23)26-13-12-24(19-25(26)27)33-17-9-16-29-14-6-5-7-15-29/h8,10-13,18-19H,4-7,9,14-17,20H2,1-3H3

Standard InChI Key:  HWYJNEJPKKUPPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774886

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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: 448.61

Molecular Weight (Monoisotopic): 448.2726

AlogP: 5.74

#Rotatable Bonds: 9

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.20

CX LogP: 5.86

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.42

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