ID: ALA3764032

Max Phase: Preclinical

Molecular Formula: C14H10IN3O2

Molecular Weight: 379.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(Nc2nnc(-c3ccc(I)cc3)o2)cc1

Standard InChI:  InChI=1S/C14H10IN3O2/c15-10-3-1-9(2-4-10)13-17-18-14(20-13)16-11-5-7-12(19)8-6-11/h1-8,19H,(H,16,18)

Standard InChI Key:  KJZSUSWRVAYKBL-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: 379.16

Molecular Weight (Monoisotopic): 378.9818

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 71.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.83

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: -1.49

References

1. Aurelio L, Scullino CV, Pitman MR, Sexton A, Oliver V, Davies L, Rebello RJ, Furic L, Creek DJ, Pitson SM, Flynn BL..  (2016)  From Sphingosine Kinase to Dihydroceramide Desaturase: A Structure-Activity Relationship (SAR) Study of the Enzyme Inhibitory and Anticancer Activity of 4-((4-(4-Chlorophenyl)thiazol-2-yl)amino)phenol (SKI-II).,  59  (3): [PMID:26780304] [10.1021/acs.jmedchem.5b01439]

Source

Source(1):

• Scientific Literature