Compound 1479
Identifiers
- Canonical SMILES:
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cccc(O)c2)[C@@H](CC(C)C)C1=O
- IUPAC name:
(2S)-2-[(3S)-4-[(3-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
- InChi:
InChI=1S/C30H35N3O4/c1-20(2)15-27-30(37)32(14-13-28(35)33(27)19-22-7-6-10-25(34)17-22)26(29(36)31-3)18-21-11-12-23-8-4-5-9-24(23)16-21/h4-12,16-17,20,26-27,34H,13-15,18-19H2,1-3H3,(H,31,36)/t26-,27-/m0/s1
- InChiKey:
ZPIMPMCVUHJSCD-SVBPBHIXSA-N
External links
![]() 44389263 |
![]() CHEMBL362072 |
![]() 23245188 |
External search
![]() |
![]() |
![]() |
![]() |
![]() |
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 | 5.89 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 501.26 g/mol | |||
HBA | 7 | |||
HBD | 2 | |||
HBA + HBD | 9 | |||
AlogP | 3.83 | |||
TPSA | 89.95 | |||
RB | 8 |
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 |
---|---|---|---|
0.7570 | D-phenylalanyl-N-benzyl-L-prolinamide | DB07143 | |
0.7500 | (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide | DB04724 | |
0.7454 | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide | DB07133 | |
0.7130 | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide | DB06919 | |
0.7044 | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide | DB07027 | |
0.6983 | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide | DB07005 | |
0.6923 | PPI-1019 | DB05832 | |
0.6909 | (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione | DB04520 | |
0.6636 | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione | DB08761 | |
0.6552 | N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide | DB06942 | |
0.6538 | 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE | DB07749 | |
0.6525 | Difelikefalin | DB11938 | |
0.6513 | Merotocin | DB12932 | |
0.6410 | DADLE | DB08856 | |
0.6403 | Paratoulene phosphate | DB04495 |