ID: ALA3410755

Max Phase: Preclinical

Molecular Formula: C8H9N3O3

Molecular Weight: 195.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)N/N=C/c1ccc(O)cc1O

Standard InChI:  InChI=1S/C8H9N3O3/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+

Standard InChI Key:  LDERFBFHRWDAHJ-ONNFQVAWSA-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: 195.18

Molecular Weight (Monoisotopic): 195.0644

AlogP: 0.10

#Rotatable Bonds: 2

Polar Surface Area: 107.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.63

CX Basic pKa: 0.82

CX LogP: 0.17

CX LogD: 0.14

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.40

Np Likeness Score: -0.77

References

1. Khedkar SA, Sun X, Rigby AC, Feinberg MW..  (2015)  Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation.,  58  (3): [PMID:25581017] [10.1021/jm5018187]

2. Ferreira FB, Pereira TM, Souza DLN, Lopes DS, Freitas V, Ávila VMR, Kümmerle AE, Sant'Anna CMR..  (2017)  Structure-Based Discovery of Thiosemicarbazone Metalloproteinase Inhibitors for Hemorrhage Treatment in Snakebites.,  8  (11): [PMID:29152044] [10.1021/acsmedchemlett.7b00186]

Source

Source(1):

• Scientific Literature