Compound 1520
Identifiers
- Canonical SMILES:
CC(C)c1cn(nn1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cc2ccccn2n1)C(O)=O
- InChi:
InChI=1S/C27H26Cl2N8O5/c1-14(2)21-13-37(34-32-21)27(42)30-11-20(26(40)41)31-24(38)22-18(28)9-15-12-35(8-6-17(15)23(22)29)25(39)19-10-16-5-3-4-7-36(16)33-19/h3-5,7,9-10,13-14,20H,6,8,11-12H2,1-2H3,(H,30,42)(H,31,38)(H,40,41)/t20-/m0/s1
- InChiKey:
PFFMSFNTEGGFIS-FQEVSTJZSA-N
External links
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
LFA / ICAM | 8.15 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 612.14 g/mol | |||
HBA | 13 | |||
HBD | 3 | |||
HBA + HBD | 16 | |||
AlogP | 3.23 | |||
TPSA | 163.82 | |||
RB | 7 |
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 | 1 | 0 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.4722 | JNJ-54175446 | DB15358 | |
0.4510 | PF-06821497 | DB14799 | |
0.4391 | Lifitegrast | DB11611 | |
0.4261 | Tadalafil | DB00820 | |
0.4248 | CEP-9722 | DB14882 | |
0.4223 | Proglumetacin | DB13527 | |
0.4222 | Histrelin | DB06788 | |
0.4202 | 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole | DB04030 | |
0.4190 | Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate | DB03744 | |
0.4172 | ONO-2952 | DB14802 | |
0.4106 | Saquinavir | DB01232 | |
0.4097 | Taspoglutide | DB14027 | |
0.4091 | Telinavir | DB12178 | |
0.4083 | Cotadutide | DB15194 | |
0.4082 | Virginiamycin S1 | DB04805 |