SID26725705

ID: ALA1322297

Chembl Id: CHEMBL1322297

PubChem CID: 1852376

Max Phase: Preclinical

Molecular Formula: C23H21N3O5

Molecular Weight: 419.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1

Standard InChI:  InChI=1S/C23H21N3O5/c1-16-6-8-18(9-7-16)31-13-11-25-10-2-4-17(25)14-20-21(27)24-23(29)26(22(20)28)15-19-5-3-12-30-19/h2-10,12,14H,11,13,15H2,1H3,(H,24,27,29)/b20-14-

Standard InChI Key:  MBFWLLMQLRTWSM-ZHZULCJRSA-N

Alternative Forms

1. Parent:

   

   ALA1322297

   (5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

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: 419.44

Molecular Weight (Monoisotopic): 419.1481

AlogP: 3.13

#Rotatable Bonds: 7

Polar Surface Area: 93.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.07

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays