ID: ALA54362

Max Phase: Preclinical

Molecular Formula: C14H17N3O2

Molecular Weight: 259.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(Nc2cc(O)nc(O)n2)cc1

Standard InChI:  InChI=1S/C14H17N3O2/c1-2-3-4-10-5-7-11(8-6-10)15-12-9-13(18)17-14(19)16-12/h5-9H,2-4H2,1H3,(H3,15,16,17,18,19)

Standard InChI Key:  XIKQUZTWHPFJKG-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: 259.31

Molecular Weight (Monoisotopic): 259.1321

AlogP: 2.97

#Rotatable Bonds: 5

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: 0.71

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.81

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. Sun H, Zhi C, Wright GE, Ubiali D, Pregnolato M, Verri A, Focher F, Spadari S..  (1999)  Molecular modeling and synthesis of inhibitors of herpes simplex virus type 1 uracil-DNA glycosylase.,  42  (13): [PMID:10395474] [10.1021/jm980718d]

3. 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