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

ID: ALA4582102

Chembl Id: CHEMBL4582102

PubChem CID: 155561885

Max Phase: Preclinical

Molecular Formula: C17H11N3O4S

Molecular Weight: 353.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)sc2cc([N+](=O)[O-])ccc21)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C17H11N3O4S/c21-15(12-8-18-13-4-2-1-3-11(12)13)9-19-14-6-5-10(20(23)24)7-16(14)25-17(19)22/h1-8,18H,9H2

Standard InChI Key:  JYPKETXAOXMKHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4582102

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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: 353.36

Molecular Weight (Monoisotopic): 353.0470

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 98.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: -1.76

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