ID: ALA1950316

Max Phase: Preclinical

Molecular Formula: C12H10N2O6

Molecular Weight: 278.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12

Standard InChI:  InChI=1S/C12H10N2O6/c15-10(16)4-2-7-8-5-6(14(19)20)1-3-9(8)13-11(7)12(17)18/h1,3,5,13H,2,4H2,(H,15,16)(H,17,18)

Standard InChI Key:  PQHHEHIJRCJZRX-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: 278.22

Molecular Weight (Monoisotopic): 278.0539

AlogP: 1.79

#Rotatable Bonds: 5

Polar Surface Area: 133.53

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.24

CX Basic pKa:

CX LogP: 1.67

CX LogD: -5.05

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.56

Np Likeness Score: -0.67

References

1. Akladios FN, Nadvi NA, Park J, Hanrahan JR, Kapoor V, Gorrell MD, Church WB..  (2012)  Design and synthesis of novel inhibitors of human kynurenine aminotransferase-I.,  22  (4): [PMID:22281190] [10.1016/j.bmcl.2011.12.138]

2. Bie J, Liu S, Li Z, Mu Y, Xu B, Shen Z..  (2015)  Discovery of novel indole derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase.,  90  [PMID:25461330] [10.1016/j.ejmech.2014.11.049]

Source

Source(1):

• Scientific Literature