ID: ALA232021

Max Phase: Preclinical

Molecular Formula: C8H7NO2

Molecular Weight: 149.15

Molecule Type: Small molecule

Representations

Synonyms (1): 1-Hydroxyoxindole
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1Cc2ccccc2N1O

Standard InChI:  InChI=1S/C8H7NO2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,11H,5H2

Standard InChI Key:  PYTNPSPLGMPZKM-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: 149.15

Molecular Weight (Monoisotopic): 149.0477

AlogP: 0.96

#Rotatable Bonds: 0

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.84

CX Basic pKa:

CX LogP: 0.71

CX LogD: 0.69

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.56

Np Likeness Score: 0.06

References

1. Bourque JR, Burley RK, Bearne SL..  (2007)  Intermediate analogue inhibitors of mandelate racemase: N-Hydroxyformanilide and cupferron.,  17  (1): [PMID:17055725] [10.1016/j.bmcl.2006.09.079]

2. Berry JF, Ferraris DV, Duvall B, Hin N, Rais R, Alt J, Thomas AG, Rojas C, Hashimoto K, Slusher BS, Tsukamoto T..  (2012)  Synthesis and SAR of 1-hydroxy-1H-benzo[d]imidazol-2(3H)-ones as Inhibitors of D-Amino Acid Oxidase.,  3  (10): [PMID:23243487] [10.1021/ml300212a]

Source

Source(1):

• Scientific Literature