ID: ALA185652

Max Phase: Preclinical

Molecular Formula: C17H14O5

Molecular Weight: 298.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cccc(C(=O)CC(=O)C(=O)O)c2)cc1

Standard InChI:  InChI=1S/C17H14O5/c1-22-14-7-5-11(6-8-14)12-3-2-4-13(9-12)15(18)10-16(19)17(20)21/h2-9H,10H2,1H3,(H,20,21)

Standard InChI Key:  NTSYJUZCHNZNPX-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: 298.29

Molecular Weight (Monoisotopic): 298.0841

AlogP: 2.59

#Rotatable Bonds: 6

Polar Surface Area: 80.67

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.01

CX Basic pKa:

CX LogP: 3.20

CX LogD: -0.27

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -0.16

References

1. Tumey LN, Huck B, Gleason E, Wang J, Silver D, Brunden K, Boozer S, Rundlett S, Sherf B, Murphy S, Bailey A, Dent T, Leventhal C, Harrington J, Bennani YL..  (2004)  The identification and optimization of 2,4-diketobutyric acids as flap endonuclease 1 inhibitors.,  14  (19): [PMID:15341951] [10.1016/j.bmcl.2004.07.028]

Source

Source(1):

• Scientific Literature