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

ID: ALA3775857

Chembl Id: CHEMBL3775857

PubChem CID: 127032333

Max Phase: Preclinical

Molecular Formula: C28H33F3N2O3

Molecular Weight: 502.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H33F3N2O3/c1-3-35-27(34)26-20(2)33(19-21-9-7-10-22(17-21)28(29,30)31)25-12-11-23(18-24(25)26)36-16-8-15-32-13-5-4-6-14-32/h7,9-12,17-18H,3-6,8,13-16,19H2,1-2H3

Standard InChI Key:  QQXBSCGGXLBJHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775857

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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: 502.58

Molecular Weight (Monoisotopic): 502.2443

AlogP: 6.45

#Rotatable Bonds: 9

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.20

CX LogP: 6.23

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.54

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