ID: ALA4449820

Max Phase: Preclinical

Molecular Formula: C17H12F3N7O2S

Molecular Weight: 435.39

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1sccc1Nc1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2nncc1-2

Standard InChI:  InChI=1S/C17H12F3N7O2S/c18-17(19,20)29-9-3-1-2-8(6-9)23-16-25-14(10-7-22-27-15(10)26-16)24-11-4-5-30-12(11)13(21)28/h1-7H,(H2,21,28)(H3,22,23,24,25,26,27)

Standard InChI Key:  WRKVGUHSZNDNMT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 435.39

Molecular Weight (Monoisotopic): 435.0725

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 130.84

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.58

CX Basic pKa: 0.58

CX LogP: 4.51

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.83

References

1. Ling T, Maier J, Das S, Budhraja A, Bassett R, Potts MB, Shelat A, Rankovic Z, Opferman JT, Rivas F..  (2019)  Identification of substituted 5-membered heterocyclic compounds as potential anti-leukemic agents.,  164  [PMID:30611980] [10.1016/j.ejmech.2018.12.059]

Source

Source(1):

• Scientific Literature