4-(3-((4,6-dioxo-2-thioxotetrahydropyrimidin-5(6H)-ylidene)methyl)-2,5-diphenyl-1H-pyrrol-1-yl)benzonitrile

ID: ALA3220102

Chembl Id: CHEMBL3220102

PubChem CID: 90666827

Max Phase: Preclinical

Molecular Formula: C28H18N4O2S

Molecular Weight: 474.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C28H18N4O2S/c29-17-18-11-13-22(14-12-18)32-24(19-7-3-1-4-8-19)16-21(25(32)20-9-5-2-6-10-20)15-23-26(33)30-28(35)31-27(23)34/h1-16H,(H2,30,31,33,34,35)

Standard InChI Key:  PCMBDJSSGNXABW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220102

   4-[3-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzonitrile

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: 474.55

Molecular Weight (Monoisotopic): 474.1150

AlogP: 4.60

#Rotatable Bonds: 4

Polar Surface Area: 86.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.44

CX Basic pKa: ┄

CX LogP: 5.63

CX LogD: 5.35

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.15

References

1. Blackburn TJ, Ahmed S, Coxon CR, Liu J, Lu X, Golding BT, Griffin RJ, Hutton C, Newell DR, Ojo S, Watson AF, Zaytzev A, Zhao Y, Lunec J, Hardcastle IR..  (2013)  Diaryl- and triaryl-pyrrole derivatives: inhibitors of the MDM2-p53 and MDMX-p53 protein-protein interactions†Electronic supplementary information (ESI) available: Experimental details for compound synthesis, analytical data for all compounds and intermediates. Details for the biological evaluation. Further details for the modeling. Table of combustion analysis data. See DOI: 10.1039/c3md00161jClick here for additional data file.,  4  (9): [PMID:24078862] [10.1039/c3md00161j]

Source

Source(1):

• Scientific Literature