ID: ALA502843

Max Phase: Preclinical

Molecular Formula: C13H12O4

Molecular Weight: 232.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1oc2cc(O)cc(O)c2c2c1CCCC2

Standard InChI:  InChI=1S/C13H12O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h5-6,14-15H,1-4H2

Standard InChI Key:  WHOXXIZKHZBTOB-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 232.24

Molecular Weight (Monoisotopic): 232.0736

AlogP: 2.08

#Rotatable Bonds: 0

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.40

CX Basic pKa:

CX LogP: 2.30

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 0.88

References

1. Zhang L, Yan Y, Liu Z, Abliz Z, Liu G..  (2009)  Identification of peptide substrate and small molecule inhibitors of testis-specific serine/threonine kinase1 (TSSK1) by the developed assays.,  52  (14): [PMID:19530700] [10.1021/jm9002846]

2. Li G, Wang D, Sun M, Li G, Hu J, Zhang Y, Yuan Y, Ji H, Chen N, Liu G..  (2010)  Discovery and optimization of novel 3-piperazinylcoumarin antagonist of chemokine-like factor 1 with oral antiasthma activity in mice.,  53  (4): [PMID:20099827] [10.1021/jm901652p]

Source

Source(1):

• Scientific Literature