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

ID: ALA3774548

Chembl Id: CHEMBL3774548

PubChem CID: 127033275

Max Phase: Preclinical

Molecular Formula: C28H36N2O4

Molecular Weight: 464.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)n(Cc2ccccc2OC)c2ccc(OCCCN3CCCCC3)cc12

Standard InChI:  InChI=1S/C28H36N2O4/c1-4-33-28(31)27-21(2)30(20-22-11-6-7-12-26(22)32-3)25-14-13-23(19-24(25)27)34-18-10-17-29-15-8-5-9-16-29/h6-7,11-14,19H,4-5,8-10,15-18,20H2,1-3H3

Standard InChI Key:  YAFSZCYPMUARQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774548

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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: 464.61

Molecular Weight (Monoisotopic): 464.2675

AlogP: 5.44

#Rotatable Bonds: 10

Polar Surface Area: 52.93

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.20

CX LogP: 5.19

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.26

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