SID49647687

ID: ALA1551662

Chembl Id: CHEMBL1551662

Cas Number: 948901-13-1

PubChem CID: 947289

Max Phase: Preclinical

Molecular Formula: C16H14N2O3

Molecular Weight: 282.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c[nH]nc2-c2ccc(O)cc2O)cc1

Standard InChI:  InChI=1S/C16H14N2O3/c1-21-12-5-2-10(3-6-12)14-9-17-18-16(14)13-7-4-11(19)8-15(13)20/h2-9,19-20H,1H3,(H,17,18)

Standard InChI Key:  UQAAFGKMBIHHCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1551662

   4-[4-(4-methoxyphenyl)-1H-pyrazol-3-yl]benzene-1,3-diol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 282.30

Molecular Weight (Monoisotopic): 282.1004

AlogP: 3.16

#Rotatable Bonds: 3

Polar Surface Area: 78.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.41

CX Basic pKa: 2.10

CX LogP: 3.19

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.28

References

1. PubChem BioAssay data set, 

2. Mutai P, Pavadai E, Wiid I, Ngwane A, Baker B, Chibale K..  (2015)  Synthesis, antimycobacterial evaluation and pharmacophore modeling of analogues of the natural product formononetin.,  25  (12): [PMID:25977095] [10.1016/j.bmcl.2015.04.064]

3. Vo CD, Shebert HL, Zikovich S, Dryer RA, Huang TP, Moran LJ, Cho J, Wassarman DR, Falahee BE, Young PD, Gu GH, Heinl JF, Hammond JW, Jackvony TN, Frederick TE, Blair JA..  (2017)  Repurposing Hsp90 inhibitors as antibiotics targeting histidine kinases.,  27  (23): [PMID:29110989] [10.1016/j.bmcl.2017.10.036]

4. Cui CY, Liu J, Zheng HB, Jin XY, Zhao XY, Chang WQ, Sun B, Lou HX..  (2018)  Diversity-oriented synthesis of pyrazoles derivatives from flavones and isoflavones leads to the discovery of promising reversal agents of fluconazole resistance in Candida albicans.,  28  (9): [PMID:29606575] [10.1016/j.bmcl.2018.03.066]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays