SID17413662

ID: ALA1498750

Chembl Id: CHEMBL1498750

PubChem CID: 5734190

Max Phase: Preclinical

Molecular Formula: C18H14O4

Molecular Weight: 294.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(O)c(C(=O)/C=C/c2cc3ccccc3o2)c1

Standard InChI:  InChI=1S/C18H14O4/c1-21-13-6-8-16(19)15(11-13)17(20)9-7-14-10-12-4-2-3-5-18(12)22-14/h2-11,19H,1H3/b9-7+

Standard InChI Key:  NBKUUVAJLSZOMN-VQHVLOKHSA-N

Alternative Forms

1. Parent:

   

   ALA1498750

   3-(1-Benzofuran-2-yl)-1-(2-hydroxy-5-methoxyphenyl)-2-propen-1-one

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

Calculated Properties

Molecular Weight: 294.31

Molecular Weight (Monoisotopic): 294.0892

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.61

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: 0.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays