iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2405

Identifiers

  • Common name: Ro5-3335
  • Canonical SMILES: 
    Clc1ccc2NC(=O)CN=C(c3ccc[nH]3)c2c1
  • IUPAC name: 
    7-chloro-5-(1H-pyrrol-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
  • InChi: 
    InChI=1S/C13H10ClN3O/c14-8-3-4-10-9(6-8)13(11-2-1-5-15-11)16-7-12(18)17-10/h1-6,15H,7H2,(H,17,18)
  • InChiKey: 
    XWNMORIHKRROGW-UHFFFAOYSA-N

External links


64983
CHEMBL91609

External search

Bibliography (1)

Publication Name
Cunningham L, Finckbeiner S, Hyde RK, Southall N, Marugan J, Yedavalli VR, Dehdashti SJ, Reinhold WC, Alemu L, Zhao L, Yeh JR, Sood R, Pommier Y, Austin CP, Jeang KT, Zheng W, Liu P. . Identification of benzodiazepine Ro5-3335 as an inhibitor of CBF leukemia through quantitative high throughput screen against RUNX1-CBFβ interaction. Proceedings of the National Academy of Sciences of the United States of America. Ro5-3335

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 5 1 0

Targets

PPI family Best activity Diseases MMoA
RUNX1 / CBFb 5.96 acute lymphoblastic leukemia (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 259.05 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 2.21
TPSA 57.25
RB 1
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 5 1 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22912405 Ro5-3335 PEBB
Q13951 		RUNX1
Q01196 		Cellular assay Anti-proliferative CBFB-MYH11 CBFB-MYH11 pIC50 (half maximal inhibitory concentration, -log10) 5.96
22912405 Ro5-3335 PEBB
Q13951 		RUNX1
Q01196 		Cellular assay Anti-proliferative AML FAB M3 AML FAB M3 pIC50 (half maximal inhibitory concentration, -log10) 4.26
22912405 Ro5-3335 PEBB
Q13951 		RUNX1
Q01196 		Cellular assay Anti-proliferative RUNX1-ETO RUNX1-ETO pIC50 (half maximal inhibitory concentration, -log10) 4.66
22912405 Ro5-3335 PEBB
Q13951 		RUNX1
Q01196 		Cellular assay Anti-proliferative TEL-RUNX1 TEL-RUNX1 pIC50 (half maximal inhibitory concentration, -log10) 4.76
22912405 Ro5-3335 PEBB
Q13951 		RUNX1
Q01196 		Cellular assay Anti-proliferative B-ALL B-ALL pIC50 (half maximal inhibitory concentration, -log10) 3.96
PK data
Bibliography Name Assay name Administration mode Dose (mg/kg) Dose interval (hours) Tolerated AUC Clearance Cmax Oral bioavailability T1/2 (min) Tmax (min) Volume distribution (Vd)
22912405 Ro5-3335 Mouse PK PO PO 300.00 24 yes no no yes None None None no
Ta Structure Name Drugbank ID
0.8077 Nordazepam DB14028
0.8077 Diazepam DB00829
0.7664 Delorazepam DB01511
0.7465 Fludiazepam DB01567
0.7450 Bromazepam DB01558
0.7394 Temazepam DB00231
0.7394 Oxazepam DB00842
0.7292 Pinazepam DB13335
0.7241 Halazepam DB00801
0.7095 Prazepam DB01588
0.7077 Medazepam DB13437
0.7047 Clorazepic acid DB00628
0.7000 Lormetazepam DB13872
0.7000 Lorazepam DB00186
0.6974 Flurazepam DB00690