ID: ALA125067

Max Phase: Preclinical

Molecular Formula: C12H13N3O2

Molecular Weight: 231.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(Nc2cc(O)nc(O)n2)c1C

Standard InChI:  InChI=1S/C12H13N3O2/c1-7-4-3-5-9(8(7)2)13-10-6-11(16)15-12(17)14-10/h3-6H,1-2H3,(H3,13,14,15,16,17)

Standard InChI Key:  KERORBSHJQVAQD-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: 231.25

Molecular Weight (Monoisotopic): 231.1008

AlogP: 2.25

#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: 12.22

CX Basic pKa: 0.70

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -1.25

References

1. 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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays