General Information of the Compound
| Compound ID |
CP0433820
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| Compound Name |
US10988505, Comparative #1
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| Synonyms |
BDBM50420334
CHEMBL2086421
GTPL8624
Inhibitor 1 [Colombo et al., 2012]
SCHEMBL14232816
inhibitor 1 [Colombo et al., 2012]
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| Structure |
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| Formula |
C27H42N12O5S
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| Molecular Weight |
646.779
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C27H42N12O5S/c1-14(36-24(44)18(10-11-20(29)40)38-23(43)15(28)6-4-12-34-26(30)31)22(42)37-17(8-5-13-35-27(32)33)21(41)25-39-16-7-2-3-9-19(16)45-25/h2-3,7,9,14-15,17-18H,4-6,8,10-13,28H2,1H3,(H2,29,40)(H,36,44)(H,37,42)(H,38,43)(H4,30,31,34)(H4,32,33,35)/t14-,15-,17-,18-/m0/s1
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| InChIKey |
JRNGHBUUFQDBPT-LAQRGFTBSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00822, Prothrombin
Protein ID: PT03005, Serine protease hepsin
Protein ID: PT01847, Suppressor of tumorigenicity 14 protein
Protein ID: PT02691, Transmembrane protease serine 11D
Protein ID: PT03634, Transmembrane protease serine 6
Clinical Information about the Compound