ID: ALA321615

Max Phase: Preclinical

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C16H16O3/c17-16(18)8-4-5-13-9-11-15(12-10-13)19-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8H2,(H,17,18)

Standard InChI Key:  YTPRFJSWHCNPHB-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: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 3.89

#Rotatable Bonds: 6

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: 4.05

CX Basic pKa:

CX LogP: 4.00

CX LogD: 0.87

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -0.14

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