SID17503902

ID: ALA1427775

Chembl Id: CHEMBL1427775

PubChem CID: 12004437

Max Phase: Preclinical

Molecular Formula: C24H20N4O5

Molecular Weight: 444.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C24H20N4O5/c1-15-4-8-17(9-5-15)25-21(29)14-28-22(30)20(26-24(28)33)13-19-3-2-12-27(19)18-10-6-16(7-11-18)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)/b20-13+

Standard InChI Key:  OXLRXBDZTZNDME-DEDYPNTBSA-N

Alternative Forms

1. Parent:

   

   ALA1427775

   4-{2-[(E)-(1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,5-dioxoimidazolidin-4-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid

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: 444.45

Molecular Weight (Monoisotopic): 444.1434

AlogP: 3.02

#Rotatable Bonds: 6

Polar Surface Area: 120.74

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.64

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays