3-(2-(1H-indol-3-yl)-2-oxoethyl)-6-aminobenzo[d]thiazol-2(3H)-one

ID: ALA4593169

Chembl Id: CHEMBL4593169

PubChem CID: 155568989

Max Phase: Preclinical

Molecular Formula: C17H13N3O2S

Molecular Weight: 323.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc2c(c1)sc(=O)n2CC(=O)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C17H13N3O2S/c18-10-5-6-14-16(7-10)23-17(22)20(14)9-15(21)12-8-19-13-4-2-1-3-11(12)13/h1-8,19H,9,18H2

Standard InChI Key:  FBLFTARQSAGFSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4593169

   ---

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: 323.38

Molecular Weight (Monoisotopic): 323.0728

AlogP: 3.01

#Rotatable Bonds: 3

Polar Surface Area: 80.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: 3.03

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: -1.37

References

1. Yang L, Liu Y, Fan M, Zhu G, Jin H, Liang J, Liu Z, Huang Z, Zhang L..  (2019)  Identification and characterization of benzo[d]oxazol-2(3H)-one derivatives as the first potent and selective small-molecule inhibitors of chromodomain protein CDYL.,  182  [PMID:31494467] [10.1016/j.ejmech.2019.111656]

Source

Source(1):

• Scientific Literature