N-hydroxy-PhIP

ID: ALA1743302

Chembl Id: CHEMBL1743302

Cas Number: 124489-20-9

PubChem CID: 104954

Max Phase: Preclinical

Molecular Formula: C13H12N4O

Molecular Weight: 240.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-hydroxy-PhIP | 124489-20-9|N2-OH-PhIP|N-Hydroxy phip|N-hydroxy-PHIP|2-hydroxyamino-PhIP|2-Hydroxyamino-1-methyl-6-phenylimidazo(4,5-b)pyridine|2-Hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine|N-(1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)hydroxylamine|2H-Imidazo(4,5-b)pyridin-2-one, 1,3-dihydro-1-methyl-6-phenyl-, oxime|2H-Imidazo[4,5-b]pyridin-2-one, 1,3-dihydro-1-methyl-6-phenyl-, oxime|CCRIS 4107|N-OH-PhIP|N2-Hydroxy-PhIP|2-Hydroxamino-1-methyl-6-phenylimidazo(4,5-b)pyridine|1,3-Show More⌵

Canonical SMILES:  Cn1c(NO)nc2ncc(-c3ccccc3)cc21

Standard InChI:  InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)

Standard InChI Key:  DCVWQAGUQFBCTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1743302

   2-Hydroxyamino-1-methyl-6-phenylimidazo(4,5-b)pyridine

Molecule Features

Natural Product: Yes

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: 240.27

Molecular Weight (Monoisotopic): 240.1011

AlogP: 2.44

#Rotatable Bonds: 2

Polar Surface Area: 62.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.69

References

1.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

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

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

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

5. Unpublished dataset, 

6. Unpublished dataset, 

7. Unpublished dataset, 

8. Unpublished dataset, 

9. Unpublished dataset, 

10. Unpublished dataset, 

11. Unpublished dataset, 

12. Unpublished dataset, 

13. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Gene Expression Atlas Compounds