SID24785712

ID: ALA1346055

Chembl Id: CHEMBL1346055

Cas Number: 1815599-46-2

PubChem CID: 1782309

Max Phase: Preclinical

Molecular Formula: C21H14ClN3O4

Molecular Weight: 407.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1

Standard InChI:  InChI=1S/C21H14ClN3O4/c22-14-3-1-4-17(11-14)25-19(26)18(23-21(25)29)12-16-5-2-10-24(16)15-8-6-13(7-9-15)20(27)28/h1-12H,(H,23,29)(H,27,28)/b18-12+

Standard InChI Key:  IKVPOLNVUFKFCV-LDADJPATSA-N

Alternative Forms

1. Parent:

   

   ALA1346055

   4-(2-{[1-(3-chlorophenyl)-2,5-dioxo-4-imidazolidinylidene]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: 407.81

Molecular Weight (Monoisotopic): 407.0673

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 91.64

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.64

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.49

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays