ID: ALA34034

Max Phase: Preclinical

Molecular Formula: C15H10F2N2O2S

Molecular Weight: 320.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(-c2csc(Nc3ccc(F)cc3F)n2)cc1O

Standard InChI:  InChI=1S/C15H10F2N2O2S/c16-9-2-3-11(10(17)6-9)18-15-19-12(7-22-15)8-1-4-13(20)14(21)5-8/h1-7,20-21H,(H,18,19)

Standard InChI Key:  GFUKFZXSGYDXIF-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: 320.32

Molecular Weight (Monoisotopic): 320.0431

AlogP: 4.24

#Rotatable Bonds: 3

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.87

CX Basic pKa: 1.52

CX LogP: 4.47

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -1.64

References

1. McGovern SL, Shoichet BK..  (2003)  Kinase inhibitors: not just for kinases anymore.,  46  (8): [PMID:12672248] [10.1021/jm020427b]

2. McGovern SL, Caselli E, Grigorieff N, Shoichet BK..  (2002)  A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening.,  45  (8): [PMID:11931626] [10.1021/jm010533y]

3. Boehm HJ, Boehringer M, Bur D, Gmuender H, Huber W, Klaus W, Kostrewa D, Kuehne H, Luebbers T, Meunier-Keller N, Mueller F..  (2000)  Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening.,  43  (14): [PMID:10893304] [10.1021/jm000017s]

4. McGovern SL, Helfand BT, Feng B, Shoichet BK..  (2003)  A specific mechanism of nonspecific inhibition.,  46  (20): [PMID:13678405] [10.1021/jm030266r]

Source

Source(1):

• Scientific Literature