SID4245496

ID: ALA1373994

Chembl Id: CHEMBL1373994

PubChem CID: 3239961

Max Phase: Preclinical

Molecular Formula: C21H27N3O4

Molecular Weight: 385.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCC(CNC(=O)Nc3ccc(OC)cc3OC)C2)cc1

Standard InChI:  InChI=1S/C21H27N3O4/c1-26-17-6-4-16(5-7-17)24-11-10-15(14-24)13-22-21(25)23-19-9-8-18(27-2)12-20(19)28-3/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,22,23,25)

Standard InChI Key:  PLUYJPLWISWPBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1373994

   N-(2,4-dimethoxyphenyl)-N'-{[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl}urea

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: 385.46

Molecular Weight (Monoisotopic): 385.2002

AlogP: 3.36

#Rotatable Bonds: 7

Polar Surface Area: 72.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.32

CX Basic pKa: 5.69

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays