2-Benzooxazol-2-yl-benzene-1,4-diol

ID: ALA4591907

Chembl Id: CHEMBL4591907

PubChem CID: 142810739

Max Phase: Preclinical

Molecular Formula: C13H9NO3

Molecular Weight: 227.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccc(O)c(-c2nc3ccccc3o2)c1

Standard InChI:  InChI=1S/C13H9NO3/c15-8-5-6-11(16)9(7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H

Standard InChI Key:  MCCZNOFCAANQAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4591907

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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: 227.22

Molecular Weight (Monoisotopic): 227.0582

AlogP: 2.91

#Rotatable Bonds: 1

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.41

CX Basic pKa: ┄

CX LogP: 2.74

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -0.38

References

1. Giordano A, Forte G, Terracciano S, Russo A, Sala M, Scala MC, Johansson C, Oppermann U, Riccio R, Bruno I, Di Micco S..  (2019)  Identification of the 2-Benzoxazol-2-yl-phenol Scaffold as New Hit for JMJD3 Inhibition.,  10  (4): [PMID:30996803] [10.1021/acsmedchemlett.8b00589]

Source

Source(1):

• Scientific Literature