ID: ALA3800006

Max Phase: Preclinical

Molecular Formula: C10H11NO3

Molecular Weight: 193.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C/C(=N/O)C(=O)O)cc1

Standard InChI:  InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)6-9(11-14)10(12)13/h2-5,14H,6H2,1H3,(H,12,13)/b11-9-

Standard InChI Key:  NYMHAOMOFDKRFB-LUAWRHEFSA-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: 193.20

Molecular Weight (Monoisotopic): 193.0739

AlogP: 1.45

#Rotatable Bonds: 3

Polar Surface Area: 69.89

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.91

CX Basic pKa:

CX LogP: 2.42

CX LogD: -0.78

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.43

Np Likeness Score: 0.16

References

1. Korwar S, Morris BL, Parikh HI, Coover RA, Doughty TW, Love IM, Hilbert BJ, Royer WE, Kellogg GE, Grossman SR, Ellis KC..  (2016)  Design, synthesis, and biological evaluation of substrate-competitive inhibitors of C-terminal Binding Protein (CtBP).,  24  (12): [PMID:27156192] [10.1016/j.bmc.2016.04.037]

Source

Source(1):

• Scientific Literature