ID: ALA4552680

Max Phase: Preclinical

Molecular Formula: C20H14F3N3O6

Molecular Weight: 449.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(C(F)(F)F)nc1)CO3

Standard InChI:  InChI=1S/C20H14F3N3O6/c21-20(22,23)13-5-4-9(6-24-13)11-8-32-12-3-1-2-10-16(12)26(11)19(31)15(17(10)29)18(30)25-7-14(27)28/h1-6,11,29H,7-8H2,(H,25,30)(H,27,28)

Standard InChI Key:  HCEPLKRFRYQEBZ-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: 449.34

Molecular Weight (Monoisotopic): 449.0835

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 130.75

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.01

CX Basic pKa: 1.09

CX LogP: 0.60

CX LogD: -5.07

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.39

References

1. Liu P, Wang L, DuBois BG, Colandrea VJ, Liu R, Cai J, Du X, Quan W, Morris W, Bai J, Bishwokarma B, Cheng M, Piesvaux J, Ray K, Alpert C, Chiu CS, Zielstorff M, Metzger JM, Yang L, Leung D, Alleyne C, Vincent SH, Pucci V, Li X, Crespo A, Stickens D, Hale JJ, Ujjainwalla F, Sinz CJ..  (2018)  Discovery of Orally Bioavailable and Liver-Targeted Hypoxia-Inducible Factor Prolyl Hydroxylase (HIF-PHD) Inhibitors for the Treatment of Anemia.,  9  (12): [PMID:30613325] [10.1021/acsmedchemlett.8b00274]

Source

Source(1):

• Scientific Literature