ID: ALA3298104

Max Phase: Preclinical

Molecular Formula: C19H12ClI2NO2

Molecular Weight: 575.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc(I)cc(I)c1

Standard InChI:  InChI=1S/C19H12ClI2NO2/c20-13-1-5-17(6-2-13)25-18-7-3-16(4-8-18)23-19(24)12-9-14(21)11-15(22)10-12/h1-11H,(H,23,24)

Standard InChI Key:  BESCLJOAASIDEQ-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: 575.57

Molecular Weight (Monoisotopic): 574.8646

AlogP: 6.59

#Rotatable Bonds: 4

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.03

CX LogD: 7.03

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -1.37

References

1. 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