Ethyl 2-(5-(3-(Azepan-1-yl)propoxy)-1-benzyl-2-methyl-1H-indol-3-yl)acetate

ID: ALA3774968

Chembl Id: CHEMBL3774968

PubChem CID: 127032338

Max Phase: Preclinical

Molecular Formula: C29H38N2O3

Molecular Weight: 462.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCCCCC3)cc12

Standard InChI:  InChI=1S/C29H38N2O3/c1-3-33-29(32)21-26-23(2)31(22-24-12-7-6-8-13-24)28-15-14-25(20-27(26)28)34-19-11-18-30-16-9-4-5-10-17-30/h6-8,12-15,20H,3-5,9-11,16-19,21-22H2,1-2H3

Standard InChI Key:  VMONSNCEZWFAOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774968

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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: 462.63

Molecular Weight (Monoisotopic): 462.2882

AlogP: 5.75

#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: 9.68

CX LogP: 5.58

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.12

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