N-(3-(Furan-3''-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzamide

ID: ALA3262074

Chembl Id: CHEMBL3262074

PubChem CID: 90656651

Max Phase: Preclinical

Molecular Formula: C21H13NO4

Molecular Weight: 343.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O)c1ccccc1

Standard InChI:  InChI=1S/C21H13NO4/c23-19-15-8-4-5-9-16(15)20(24)18(17(19)14-10-11-26-12-14)22-21(25)13-6-2-1-3-7-13/h1-12H,(H,22,25)

Standard InChI Key:  RICQZTPPHHRVDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3262074

   N-[3-(furan-3-yl)-1,4-dioxonaphthalen-2-yl]benzamide

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: 343.34

Molecular Weight (Monoisotopic): 343.0845

AlogP: 3.50

#Rotatable Bonds: 3

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.20

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -0.17

References

1. Egleton JE, Thinnes CC, Seden PT, Laurieri N, Lee SP, Hadavizadeh KS, Measures AR, Jones AM, Thompson S, Varney A, Wynne GM, Ryan A, Sim E, Russell AJ..  (2014)  Structure-activity relationships and colorimetric properties of specific probes for the putative cancer biomarker human arylamine N-acetyltransferase 1.,  22  (11): [PMID:24758871] [10.1016/j.bmc.2014.03.015]

Source

Source(1):

• Scientific Literature