1-(4-(1-benzyl-4-(cyclobutyl(hydroxy)methylene)-3,5-dioxopyrrolidin-2-yl)butyl)-3-(3-chlorophenyl)urea

ID: ALA487343

Chembl Id: CHEMBL487343

PubChem CID: 54730671

Max Phase: Preclinical

Molecular Formula: C27H30ClN3O4

Molecular Weight: 496.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCC1C(=O)/C(=C(\O)C2CCC2)C(=O)N1Cc1ccccc1)Nc1cccc(Cl)c1

Standard InChI:  InChI=1S/C27H30ClN3O4/c28-20-12-7-13-21(16-20)30-27(35)29-15-5-4-14-22-25(33)23(24(32)19-10-6-11-19)26(34)31(22)17-18-8-2-1-3-9-18/h1-3,7-9,12-13,16,19,22,32H,4-6,10-11,14-15,17H2,(H2,29,30,35)/b24-23+

Standard InChI Key:  WFFWDQSMOLGSGW-WCWDXBQESA-N

Alternative Forms

1. Parent:

   

   ALA487343

   1-[4-[(4E)-1-benzyl-4-[cyclobutyl(hydroxy)methylidene]-3,5-dioxopyrrolidin-2-yl]butyl]-3-(3-chlorophenyl)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: 496.01

Molecular Weight (Monoisotopic): 495.1925

AlogP: 5.22

#Rotatable Bonds: 9

Polar Surface Area: 98.74

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: -0.82

References

1. Lindell SD, Pattenden LC, Shannon J..  (2009)  Combinatorial chemistry in the agrosciences.,  17  (12): [PMID:19349185] [10.1016/j.bmc.2009.03.027]

Source

Source(1):

• Scientific Literature