4-(2-methoxyethyl)-10-methyl-2,3,4,5-tetrahydro-[1,4]oxazepino[7,6-b]quinoline

ID: ALA4440307

Chembl Id: CHEMBL4440307

PubChem CID: 73945359

Max Phase: Preclinical

Molecular Formula: C16H20N2O2

Molecular Weight: 272.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN1CCOc2nc3c(C)cccc3cc2C1

Standard InChI:  InChI=1S/C16H20N2O2/c1-12-4-3-5-13-10-14-11-18(6-8-19-2)7-9-20-16(14)17-15(12)13/h3-5,10H,6-9,11H2,1-2H3

Standard InChI Key:  GSZUTQQJPXSUMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4440307

   4-(2-methoxyethyl)-10-methyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.35

Molecular Weight (Monoisotopic): 272.1525

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 34.59

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.96

CX LogP: 2.80

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.25

References

1. Ran T, Xiao R, Huang Q, Yuan H, Lu T, Liu W..  (2019)  In Silico Discovery of JMJD6 Inhibitors for Cancer Treatment.,  10  (12): [PMID:31857835] [10.1021/acsmedchemlett.9b00264]

Source

Source(1):

• Scientific Literature