N-(4-ethylphenyl)-N'-hydroxyimidoformamide

ID: ALA101296

Chembl Id: CHEMBL101296

PubChem CID: 10130125

Max Phase: Preclinical

Molecular Formula: C9H12N2O

Molecular Weight: 164.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(N/C=N/O)cc1

Standard InChI:  InChI=1S/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,12H,2H2,1H3,(H,10,11)

Standard InChI Key:  MBDCLNRSFGFOLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA101296

   N-(4-ethylphenyl)-N''-hydroxyimidoformamide

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: 164.21

Molecular Weight (Monoisotopic): 164.0950

AlogP: 2.08

#Rotatable Bonds: 3

Polar Surface Area: 44.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.85

CX Basic pKa: 2.43

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.31

Np Likeness Score: -0.96

References

1. Sato M, Ishii T, Kobayashi-Matsunaga Y, Amada H, Taniguchi K, Miyata N, Kameo K..  (2001)  Discovery of a N'-hydroxyphenylformamidine derivative HET0016 as a potent and selective 20-HETE synthase inhibitor.,  11  (23): [PMID:11714595] [10.1016/s0960-894x(01)00614-x]

2. Yuan Y, Yao H, Zhou M, Ma X, Zhou Y, Xu J, Niu M, Yin J, Zheng L, Xu S..  (2022)  Identification of a Novel Potent CYP4Z1 Inhibitor Attenuating the Stemness of Breast Cancer Cells through Lead Optimization.,  65  (23.0): [PMID:36414390] [10.1021/acs.jmedchem.2c01320]

Source

Source(1):

• Scientific Literature