ID: ALA51694

Max Phase: Preclinical

Molecular Formula: C10H8ClN3O2

Molecular Weight: 237.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(Nc2ccc(Cl)cc2)[nH]c(=O)[nH]1

Standard InChI:  InChI=1S/C10H8ClN3O2/c11-6-1-3-7(4-2-6)12-8-5-9(15)14-10(16)13-8/h1-5H,(H3,12,13,14,15,16)

Standard InChI Key:  POKMZWROIKHVLE-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: 237.65

Molecular Weight (Monoisotopic): 237.0305

AlogP: 1.46

#Rotatable Bonds: 2

Polar Surface Area: 77.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.85

CX Basic pKa:

CX LogP: 1.32

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -1.22

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. Mpamhanga CP, Spinks D, Tulloch LB, Shanks EJ, Robinson DA, Collie IT, Fairlamb AH, Wyatt PG, Frearson JA, Hunter WN, Gilbert IH, Brenk R..  (2009)  One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.,  52  (14): [PMID:19527033] [10.1021/jm900414x]

Source

Source(1):

• Scientific Literature