2-(7-Hydroxy-5-oxo-2-(4-(trifluoromethyl)phenyl)-3,5-dihydro-2H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxamido)acetic acid

ID: ALA4454844

Chembl Id: CHEMBL4454844

PubChem CID: 118982285

Max Phase: Preclinical

Molecular Formula: C21H15F3N2O5S

Molecular Weight: 464.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)S3

Standard InChI:  InChI=1S/C21H15F3N2O5S/c22-21(23,24)11-6-4-10(5-7-11)14-9-26-17-12(2-1-3-13(17)32-14)18(29)16(20(26)31)19(30)25-8-15(27)28/h1-7,14,29H,8-9H2,(H,25,30)(H,27,28)

Standard InChI Key:  GOQNIKUGFBMLNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454844

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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

Calculated Properties

Molecular Weight: 464.42

Molecular Weight (Monoisotopic): 464.0654

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 108.63

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.18

CX Basic pKa: ┄

CX LogP: 2.02

CX LogD: -3.50

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.68

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