ID: ALA1288785

Max Phase: Preclinical

Molecular Formula: C11H9NO3

Molecular Weight: 203.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2ccccc2c1C(=O)C(=O)O

Standard InChI:  InChI=1S/C11H9NO3/c1-6-9(10(13)11(14)15)7-4-2-3-5-8(7)12-6/h2-5,12H,1H3,(H,14,15)

Standard InChI Key:  IYLDJJZSHNIIOQ-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: 203.20

Molecular Weight (Monoisotopic): 203.0582

AlogP: 1.74

#Rotatable Bonds: 2

Polar Surface Area: 70.16

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.26

CX Basic pKa:

CX LogP: 1.79

CX LogD: -1.65

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: -0.33

References

1. Lee YJ, Han YR, Park W, Nam SH, Oh KB, Lee HS..  (2010)  Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase.,  20  (23): [PMID:21035332] [10.1016/j.bmcl.2010.10.029]

Source

Source(1):

• Scientific Literature