ID: ALA5173164

Max Phase: Preclinical

Molecular Formula: C9H10N2O4

Molecular Weight: 210.19

Representations

Canonical SMILES:  CC(=O)OCOC(=O)c1ccc(N)nc1

Standard InChI:  InChI=1S/C9H10N2O4/c1-6(12)14-5-15-9(13)7-2-3-8(10)11-4-7/h2-4H,5H2,1H3,(H2,10,11)

Standard InChI Key:  PFSARUWIKNAVTP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 210.19

Molecular Weight (Monoisotopic): 210.0641

AlogP: 0.34

#Rotatable Bonds: 3

Polar Surface Area: 91.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.89

CX LogP: 0.39

CX LogD: 0.38

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: 0.57

References

1. Gao RD, Maeda M, Tallon C, Feinberg AP, Slusher BS, Tsukamoto T..  (2022)  Effects of 6-Aminonicotinic Acid Esters on the Reprogrammed Epigenetic State of Distant Metastatic Pancreatic Carcinoma.,  13  (12.0): [PMID:36518700] [10.1021/acsmedchemlett.2c00404]

Source

Source(1):

• Scientific Literature