ID: ALA284464

Max Phase: Preclinical

Molecular Formula: C15H13NO2

Molecular Weight: 239.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3

Standard InChI Key:  SOKUIEGXJHVFDV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 239.27

Molecular Weight (Monoisotopic): 239.0946

AlogP: 3.00

#Rotatable Bonds: 1

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.98

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.52

Np Likeness Score: -0.17

References

1. Elfarra AA, Hanna PE..  (1985)  Substituent effects on the bioactivation of 2-(N-hydroxyacetamido)fluorenes by N-arylhydroxamic acid N,O-acyltransferase.,  28  (10): [PMID:4045921] [10.1021/jm00148a014]

2. Banks RB, Smith TJ, Hanna PE..  (1983)  N-arylhydroxamic acid N,O-acyltransferase. Positional requirements for the substrate hydroxyl group.,  26  (12): [PMID:6644748] [10.1021/jm00366a026]

3. Marhevka VC, Ebner NA, Sehon RD, Hanna PE..  (1985)  Mechanism-based inactivation of N-arylhydroxamic acid N,O-acyltransferase by 7-substituted-N-hydroxy-2-acetamidofluorenes.,  28  (1): [PMID:3965709] [10.1021/jm00379a005]

4. Yuta K, Jurs PC..  (1981)  Computer-assisted structure-activity studies of chemical carcinogens. Aromatic amines.,  24  (3): [PMID:7265110] [10.1021/jm00135a003]

5. Yeh H, Hanna PE..  (1982)  Arylhydroxamic acid bioactivation via acyl group transfer. Structural requirements for transacylating and electrophile-generating activity of N-(2-fluorenyl)hydroxamic acids and related compounds.,  25  (7): [PMID:7108899] [10.1021/jm00349a015]

6.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

7. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

8. Burt RK, Thorgeirsson SS..  (1988)  Coinduction of MDR-1 multidrug-resistance and cytochrome P-450 genes in rat liver by xenobiotics.,  80  (1): [PMID:2845109] [10.1093/jnci/80.17.1383]

Source

Source(2):

• Scientific Literature
• TP-search Transporter Database