Compound 1503
Identifiers
- Canonical SMILES:
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC(=O)N(Cc2ccc(cc2)-c2cccnc2)[C@@H](CC(C)C)C1=O
- IUPAC name:
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(4-pyridin-3-ylphenyl)methyl]piperazin-1-yl]-3-naphthalen-2-ylpropanamide
- InChi:
InChI=1S/C34H36N4O3/c1-23(2)17-31-34(41)38(30(33(40)35-3)19-25-12-15-26-7-4-5-8-28(26)18-25)22-32(39)37(31)21-24-10-13-27(14-11-24)29-9-6-16-36-20-29/h4-16,18,20,23,30-31H,17,19,21-22H2,1-3H3,(H,35,40)/t30-,31-/m0/s1
- InChiKey:
YKLWYZYISGAXSM-CONSDPRKSA-N
External links
![]() 12109935 |
![]() CHEMBL369318 |
![]() 23245297 |
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 | 4.88 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 548.28 g/mol | |||
HBA | 7 | |||
HBD | 1 | |||
HBA + HBD | 8 | |||
AlogP | 4.32 | |||
TPSA | 82.61 | |||
RB | 9 |
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 |
---|---|---|---|
0.7445 | (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide | DB04724 | |
0.6639 | D-phenylalanyl-N-benzyl-L-prolinamide | DB07143 | |
0.6560 | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide | DB07133 | |
0.6528 | RU82197 | DB03268 | |
0.6479 | CR665 | DB05155 | |
0.6434 | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide | DB07005 | |
0.6308 | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide | DB06919 | |
0.6231 | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide | DB07027 | |
0.6200 | RU82209 | DB03591 | |
0.6200 | Paratoulene phosphate | DB04495 | |
0.6138 | LTX-315 | DB12748 | |
0.6138 | Gramicidin D | DB00027 | |
0.6107 | [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE | DB08422 | |
0.6050 | PPI-1019 | DB05832 | |
0.6046 | N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide | DB06942 |