ID: ALA483713

Max Phase: Preclinical

Molecular Formula: C19H13I2NO3

Molecular Weight: 557.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(I)cc(I)c1O

Standard InChI:  InChI=1S/C19H13I2NO3/c20-12-10-16(18(23)17(21)11-12)19(24)22-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-11,23H,(H,22,24)

Standard InChI Key:  GAYGTBYXOPCGGL-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: 557.13

Molecular Weight (Monoisotopic): 556.8985

AlogP: 5.65

#Rotatable Bonds: 4

Polar Surface Area: 58.56

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.41

CX Basic pKa:

CX LogP: 6.12

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -1.07

References

1. Liu Y, Donner PL, Pratt JK, Jiang WW, Ng T, Gracias V, Baumeister S, Wiedeman PE, Traphagen L, Warrior U, Maring C, Kati WM, Djuric SW, Molla A..  (2008)  Identification of halosalicylamide derivatives as a novel class of allosteric inhibitors of HCV NS5B polymerase.,  18  (11): [PMID:18479921] [10.1016/j.bmcl.2008.04.068]

2. Gooyit M, Tricoche N, Lustigman S, Janda KD..  (2014)  Dual protonophore-chitinase inhibitors dramatically affect O. volvulus molting.,  57  (13): [PMID:24918716] [10.1021/jm5006435]

Source

Source(1):

• Scientific Literature