ID: ALA53413

Max Phase: Preclinical

Molecular Formula: C11H10BrN3O2

Molecular Weight: 296.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Nc2cc(O)nc(O)n2)ccc1Br

Standard InChI:  InChI=1S/C11H10BrN3O2/c1-6-4-7(2-3-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)

Standard InChI Key:  WVTSCLAJVZVRSW-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: 296.12

Molecular Weight (Monoisotopic): 294.9956

AlogP: 2.70

#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: 0.67

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.41

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]

Source

Source(1):

• Scientific Literature