ID: ALA1213804

Max Phase: Preclinical

Molecular Formula: C16H10BrNO2

Molecular Weight: 328.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccccc2/C1=C/C(=O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C16H10BrNO2/c17-11-7-5-10(6-8-11)15(19)9-13-12-3-1-2-4-14(12)18-16(13)20/h1-9H,(H,18,20)/b13-9-

Standard InChI Key:  UEDBOSNZRXYIME-LCYFTJDESA-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: 328.17

Molecular Weight (Monoisotopic): 326.9895

AlogP: 3.67

#Rotatable Bonds: 2

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.25

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.47

References

1. Woodard CL, Li Z, Kathcart AK, Terrell J, Gerena L, Lopez-Sanchez M, Kyle DE, Bhattacharjee AK, Nichols DA, Ellis W, Prigge ST, Geyer JA, Waters NC..  (2003)  Oxindole-based compounds are selective inhibitors of Plasmodium falciparum cyclin dependent protein kinases.,  46  (18): [PMID:12930149] [10.1021/jm0300983]

2. Prado-Prado FJ, García-Mera X, González-Díaz H..  (2010)  Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.,  18  (6): [PMID:20185316] [10.1016/j.bmc.2010.01.068]

Source

Source(1):

• Scientific Literature