5-Nitro-3-(2-oxo-2-(4-(pyrrolidin-1-yl)piperidin-1-yl)ethyl)benzo[d]oxazol-2(3H)-one

ID: ALA4582325

Chembl Id: CHEMBL4582325

PubChem CID: 155562024

Max Phase: Preclinical

Molecular Formula: C18H22N4O5

Molecular Weight: 374.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N1CCC(N2CCCC2)CC1

Standard InChI:  InChI=1S/C18H22N4O5/c23-17(20-9-5-13(6-10-20)19-7-1-2-8-19)12-21-15-11-14(22(25)26)3-4-16(15)27-18(21)24/h3-4,11,13H,1-2,5-10,12H2

Standard InChI Key:  HTYAVRPOZIMITI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4582325

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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: 374.40

Molecular Weight (Monoisotopic): 374.1590

AlogP: 1.59

#Rotatable Bonds: 4

Polar Surface Area: 101.83

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.76

CX LogP: 0.69

CX LogD: -1.64

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.82

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