ID: ALA4213852

Max Phase: Preclinical

Molecular Formula: C19H13F4N3O4

Molecular Weight: 423.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(=O)c2cc(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)ccc2[nH]1

Standard InChI:  InChI=1S/C19H13F4N3O4/c1-30-17(28)15-8-16(27)13-7-11(2-3-14(13)26-15)24-18(29)25-12-5-9(19(21,22)23)4-10(20)6-12/h2-8H,1H3,(H,26,27)(H2,24,25,29)

Standard InChI Key:  WWUYSOSZRDJVGE-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: 423.32

Molecular Weight (Monoisotopic): 423.0842

AlogP: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 100.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.66

CX Basic pKa:

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.38

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source

Source(1):

• Scientific Literature