Ethyl 2-Methyl-1-phenethyl-5-(3-(piperidin-1-yl)propoxy)-1H-indole-3-carboxylate

ID: ALA3774582

Chembl Id: CHEMBL3774582

PubChem CID: 127030512

Max Phase: Preclinical

Molecular Formula: C28H36N2O3

Molecular Weight: 448.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(OCCCN3CCCCC3)cc12

Standard InChI:  InChI=1S/C28H36N2O3/c1-3-32-28(31)27-22(2)30(19-15-23-11-6-4-7-12-23)26-14-13-24(21-25(26)27)33-20-10-18-29-16-8-5-9-17-29/h4,6-7,11-14,21H,3,5,8-10,15-20H2,1-2H3

Standard InChI Key:  ISGYHVRWEHKUCQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774582

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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: 5.62

#Rotatable Bonds: 10

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: 5.64

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.16

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