ID: ALA106470

Max Phase: Preclinical

Molecular Formula: C17H14O3

Molecular Weight: 266.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C=C/C=C/c1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C17H14O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-13H,(H,18,19)/b6-4+,9-5+

Standard InChI Key:  VYBYUBBPKVODPS-REZHQCRGSA-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: 266.30

Molecular Weight (Monoisotopic): 266.0943

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 4.16

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: 0.36

References

1. Hajduk PJ, Dinges J, Miknis GF, Merlock M, Middleton T, Kempf DJ, Egan DA, Walter KA, Robins TS, Shuker SB, Holzman TF, Fesik SW..  (1997)  NMR-based discovery of lead inhibitors that block DNA binding of the human papillomavirus E2 protein.,  40  (20): [PMID:9379433] [10.1021/jm9703404]

2. Erlanson DA, McDowell RS, O'Brien T..  (2004)  Fragment-based drug discovery.,  47  (14): [PMID:15214773] [10.1021/jm040031v]

Source

Source(1):

• Scientific Literature