Compound 1511
Identifiers
- Canonical SMILES:
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC(=O)N(Cc2ccc3ncccc3c2)[C@@H](CC(C)C)C1=O
- IUPAC name:
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-6-ylmethyl)piperazin-1-yl]-3-naphthalen-2-ylpropanamide
- InChi:
InChI=1S/C32H34N4O3/c1-21(2)15-29-32(39)36(20-30(37)35(29)19-23-11-13-27-26(17-23)9-6-14-34-27)28(31(38)33-3)18-22-10-12-24-7-4-5-8-25(24)16-22/h4-14,16-17,21,28-29H,15,18-20H2,1-3H3,(H,33,38)/t28-,29-/m0/s1
- InChiKey:
NTENNIUZAXAGRB-VMPREFPWSA-N
External links
![]() 12109934 |
![]() CHEMBL360103 |
![]() 23245282 |
External search
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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 | 4.61 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 522.26 g/mol | |||
HBA | 7 | |||
HBD | 1 | |||
HBA + HBD | 8 | |||
AlogP | 4.05 | |||
TPSA | 82.61 | |||
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 |
---|---|---|---|
0.8197 | (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide | DB04724 | |
0.7714 | D-phenylalanyl-N-benzyl-L-prolinamide | DB07143 | |
0.7431 | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide | DB07133 | |
0.7257 | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide | DB06919 | |
0.7222 | CR665 | DB05155 | |
0.7168 | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide | DB07027 | |
0.7105 | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide | DB07005 | |
0.7059 | PPI-1019 | DB05832 | |
0.7018 | [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE | DB08422 | |
0.6803 | LY-517717 | DB05713 | |
0.6692 | LTX-315 | DB12748 | |
0.6692 | Gramicidin D | DB00027 | |
0.6667 | N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide | DB06942 | |
0.6667 | 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE | DB07749 | |
0.6429 | (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione | DB04520 |