ID: ALA1337856

Max Phase: Preclinical

Molecular Formula: C15H17NO3

Molecular Weight: 259.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12

Standard InChI:  InChI=1S/C15H17NO3/c1-15(2,3)14(19)11-8-16(9-13(17)18)12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,17,18)

Standard InChI Key:  KWHJLJIDMPOHHZ-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: 259.31

Molecular Weight (Monoisotopic): 259.1208

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 59.30

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.30

CX Basic pKa:

CX LogP: 3.13

CX LogD: 0.17

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

2. Stefek M, Soltesova Prnova M, Majekova M, Rechlin C, Heine A, Klebe G..  (2015)  Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold.,  58  (6): [PMID:25695864] [10.1021/jm5015814]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays