4-(Methyl(1-methyl-1H-indol-5-yl)amino)-2H-chromen-2-one

ID: ALA5176373

Chembl Id: CHEMBL5176373

PubChem CID: 168278127

Max Phase: Preclinical

Molecular Formula: C19H16N2O2

Molecular Weight: 304.35

Names and Identifiers

Canonical SMILES:  CN(c1ccc2c(ccn2C)c1)c1cc(=O)oc2ccccc12

Standard InChI:  InChI=1S/C19H16N2O2/c1-20-10-9-13-11-14(7-8-16(13)20)21(2)17-12-19(22)23-18-6-4-3-5-15(17)18/h3-12H,1-2H3

Standard InChI Key:  CYVAXOCKRUJIDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176373

   ---

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: 304.35

Molecular Weight (Monoisotopic): 304.1212

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 38.38

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -0.70

References

1. Song J, Guan YF, Liu WB, Song CH, Tian XY, Zhu T, Fu XJ, Qi YQ, Zhang SY..  (2022)  Discovery of novel coumarin-indole derivatives as tubulin polymerization inhibitors with potent anti-gastric cancer activities.,  238  [PMID:35605363] [10.1016/j.ejmech.2022.114467]

Source

Source(1):

• Scientific Literature