2-methyl-3-propyl-5H-imidazo[1,2-c][1,3]benzoxazin-5-thione

ID: ALA4642264

Chembl Id: CHEMBL4642264

PubChem CID: 101495288

Max Phase: Preclinical

Molecular Formula: C14H14N2OS

Molecular Weight: 258.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1c(C)nc2c3ccccc3oc(=S)n12

Standard InChI:  InChI=1S/C14H14N2OS/c1-3-6-11-9(2)15-13-10-7-4-5-8-12(10)17-14(18)16(11)13/h4-5,7-8H,3,6H2,1-2H3

Standard InChI Key:  OEWGFBGGWFYYNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4642264

   NaV1.2/1.6 channel blocker-1

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: 258.35

Molecular Weight (Monoisotopic): 258.0827

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 30.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.12

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -1.06

References

1. Malacrida A, Rivara M, Di Domizio A, Cislaghi G, Miloso M, Zuliani V, Nicolini G..  (2020)  3D proteome-wide scale screening and activity evaluation of a new ALKBH5 inhibitor in U87 glioblastoma cell line.,  28  (4): [PMID:31937477] [10.1016/j.bmc.2019.115300]

2. Perry GS, Das M, Woon ECY..  (2021)  Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets.,  64  (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694]

Source

Source(1):

• Scientific Literature