ID: ALA4215320

Max Phase: Preclinical

Molecular Formula: C19H14F3N3O4

Molecular Weight: 405.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2[nH]1

Standard InChI:  InChI=1S/C19H14F3N3O4/c1-29-17(27)15-9-16(26)13-8-12(6-7-14(13)25-15)24-18(28)23-11-4-2-10(3-5-11)19(20,21)22/h2-9H,1H3,(H,25,26)(H2,23,24,28)

Standard InChI Key:  RNTBQBQJIFTHMZ-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: 405.33

Molecular Weight (Monoisotopic): 405.0936

AlogP: 3.98

#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: 10.72

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.16

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