3-((2-(1H-indol-3-yl)ethyl)amino)butan-2-one

ID: ALA5269172

Chembl Id: CHEMBL5269172

Max Phase: Preclinical

Molecular Formula: C14H18N2O

Molecular Weight: 230.31

Names and Identifiers

Canonical SMILES:  CC(=O)C(C)NCCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C14H18N2O/c1-10(11(2)17)15-8-7-12-9-16-14-6-4-3-5-13(12)14/h3-6,9-10,15-16H,7-8H2,1-2H3

Standard InChI Key:  JOLPTKFQHLISMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269172

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 230.31

Molecular Weight (Monoisotopic): 230.1419

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 44.89

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.66

CX LogP: 2.30

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -0.17

References

1. Ham SL, Lee TH, Kim KJ, Kim JH, Hwang SJ, Lee SH, Yu JS, Kim KH, Lee HJ, Lee W, Kim CS..  (2023)  Discovery and Biosynthesis of Imidazolium Antibiotics from the Probiotic Bacillus licheniformis.,  86  (4): [PMID:36921254] [10.1021/acs.jnatprod.2c01032]

Source

Source(1):

• Scientific Literature