ethyl 4-hydroxy-2-oxo-1H-1,7-naphthyridine-3-carboxylate

ID: ALA4637168

Chembl Id: CHEMBL4637168

PubChem CID: 118991676

Max Phase: Preclinical

Molecular Formula: C11H10N2O4

Molecular Weight: 234.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(O)c2ccncc2[nH]c1=O

Standard InChI:  InChI=1S/C11H10N2O4/c1-2-17-11(16)8-9(14)6-3-4-12-5-7(6)13-10(8)15/h3-5H,2H2,1H3,(H2,13,14,15)

Standard InChI Key:  BFUDSGXVTFJZFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4637168

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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: 234.21

Molecular Weight (Monoisotopic): 234.0641

AlogP: 0.81

#Rotatable Bonds: 2

Polar Surface Area: 92.28

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.81

CX Basic pKa: 3.40

CX LogP: -0.24

CX LogD: -2.48

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -0.27

References

1. Zheng YC, Chang J, Wang LC, Ren HM, Pang JR, Liu HM..  (2019)  Lysine demethylase 5B (KDM5B): A potential anti-cancer drug target.,  161  [PMID:30343192] [10.1016/j.ejmech.2018.10.040]

2. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature