ID: ALA52018

Max Phase: Preclinical

Molecular Formula: C11H11N3O2

Molecular Weight: 217.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(Nc2cc(O)nc(O)n2)c1

Standard InChI:  InChI=1S/C11H11N3O2/c1-7-3-2-4-8(5-7)12-9-6-10(15)14-11(16)13-9/h2-6H,1H3,(H3,12,13,14,15,16)

Standard InChI Key:  STFBFOVWNBTISN-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: 217.23

Molecular Weight (Monoisotopic): 217.0851

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.23

CX Basic pKa: 0.68

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: -1.43

References

1. Wright GE, Gambino JJ..  (1984)  Quantitative structure-activity relationships of 6-anilinouracils as inhibitors of Bacillus subtilis DNA polymerase III.,  27  (2): [PMID:6420570] [10.1021/jm00368a013]

2. Wright GE, Brown NC..  (1980)  Inhibitors of Bacillus subtilis DNA polymerase III. 6-Anilinouracils and 6-(alkylamino)uracils.,  23  (1): [PMID:6767030] [10.1021/jm00175a007]

3. PubChem BioAssay data set, 

4. Brown NC, Gambino J, Wright GE..  (1977)  Inhibitors of Bacillus subtilis DNA polymerase III. 6-(arylalkylamino)uracils and 6-anilinouracils.,  20  (9): [PMID:411934] [10.1021/jm00219a015]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays