Drug ID:   | NPD6359 |
Drug Name:   | |
Molecular Formula:   | C25H33N3O4 |
Canonical SMILES:   | CC(C[C@@H](C(=Nc1ccccc1)O)N=C([C@@H](N[C@@H](C(=O)O)C)CCc1ccccc1)O)C |
Standard InCHI:   | InChI=1S/C25H33N3O4/c1-17(2)16-22(24(30)27-20-12-8-5-9-13-20)28-23(29)21(26-18(3)25(31)32)15-14-19-10-6-4-7-11-19/h4-13,17-18,21-22,26H,14-16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t18-,21+,22+/m1/s1 |
Standard InCHIKey:   | DLCYKLDSIUJNLE-COPCDDAFSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.8106 | NPC477937 |
Intermediate Similarity | 0.8 | NPC71684 |
Intermediate Similarity | 0.7857 | NPC474584 |
Intermediate Similarity | 0.784 | NPC319579 |
Intermediate Similarity | 0.7805 | NPC327481 |
Intermediate Similarity | 0.7763 | NPC189116 |
Intermediate Similarity | 0.766 | NPC132636 |
Intermediate Similarity | 0.766 | NPC287358 |
Intermediate Similarity | 0.7615 | NPC470544 |
Intermediate Similarity | 0.7612 | NPC35996 |
Intermediate Similarity | 0.7557 | NPC470545 |
Intermediate Similarity | 0.7551 | NPC254798 |
Intermediate Similarity | 0.75 | NPC314992 |
Intermediate Similarity | 0.75 | NPC470546 |
Intermediate Similarity | 0.7481 | NPC2265 |
Intermediate Similarity | 0.744 | NPC67043 |
Intermediate Similarity | 0.7417 | NPC469903 |
Intermediate Similarity | 0.7379 | NPC316202 |
Intermediate Similarity | 0.7364 | NPC329011 |
Intermediate Similarity | 0.729 | NPC68650 |
Intermediate Similarity | 0.728 | NPC164859 |
Intermediate Similarity | 0.7273 | NPC197470 |
Intermediate Similarity | 0.7273 | NPC314835 |
Intermediate Similarity | 0.7259 | NPC477061 |
Intermediate Similarity | 0.7259 | NPC45777 |
Intermediate Similarity | 0.7246 | NPC474926 |
Intermediate Similarity | 0.7226 | NPC469902 |
Intermediate Similarity | 0.7213 | NPC25565 |
Intermediate Similarity | 0.7183 | NPC326966 |
Intermediate Similarity | 0.7174 | NPC22746 |
Intermediate Similarity | 0.7162 | NPC314287 |
Intermediate Similarity | 0.7154 | NPC475439 |
Intermediate Similarity | 0.7154 | NPC473501 |
Intermediate Similarity | 0.7143 | NPC58827 |
Intermediate Similarity | 0.7143 | NPC307437 |
Intermediate Similarity | 0.7143 | NPC72473 |
Intermediate Similarity | 0.7122 | NPC101719 |
Intermediate Similarity | 0.7114 | NPC314114 |
Intermediate Similarity | 0.7114 | NPC472103 |
Intermediate Similarity | 0.7092 | NPC111428 |
Intermediate Similarity | 0.7092 | NPC473322 |
Intermediate Similarity | 0.7086 | NPC13470 |
Intermediate Similarity | 0.7071 | NPC322433 |
Intermediate Similarity | 0.7068 | NPC205652 |
Intermediate Similarity | 0.7068 | NPC33742 |
Intermediate Similarity | 0.7063 | NPC476685 |
Intermediate Similarity | 0.7063 | NPC476689 |
Intermediate Similarity | 0.7063 | NPC476687 |
Intermediate Similarity | 0.705 | NPC222466 |
Intermediate Similarity | 0.7047 | NPC315266 |
Intermediate Similarity | 0.704 | NPC12730 |
Intermediate Similarity | 0.7039 | NPC7817 |
Intermediate Similarity | 0.7039 | NPC475168 |
Intermediate Similarity | 0.7037 | NPC169328 |
Intermediate Similarity | 0.7027 | NPC468984 |
Intermediate Similarity | 0.7027 | NPC43477 |
Intermediate Similarity | 0.7025 | NPC133470 |
Intermediate Similarity | 0.7025 | NPC191863 |
Intermediate Similarity | 0.7025 | NPC289776 |
Intermediate Similarity | 0.7016 | NPC311242 |
Intermediate Similarity | 0.7 | NPC47667 |
Remote Similarity | 0.6994 | NPC469938 |
Remote Similarity | 0.6992 | NPC35850 |
Remote Similarity | 0.6992 | NPC303045 |
Remote Similarity | 0.6992 | NPC276949 |
Remote Similarity | 0.6992 | NPC161972 |
Remote Similarity | 0.6986 | NPC127741 |
Remote Similarity | 0.6985 | NPC310467 |
Remote Similarity | 0.6985 | NPC237420 |
Remote Similarity | 0.6972 | NPC101372 |
Remote Similarity | 0.697 | NPC219336 |
Remote Similarity | 0.6964 | NPC307396 |
Remote Similarity | 0.6963 | NPC239357 |
Remote Similarity | 0.6957 | NPC202521 |
Remote Similarity | 0.6957 | NPC469904 |
Remote Similarity | 0.6942 | NPC471307 |
Remote Similarity | 0.6942 | NPC209764 |
Remote Similarity | 0.6942 | NPC74936 |
Remote Similarity | 0.6942 | NPC159178 |
Remote Similarity | 0.6942 | NPC78041 |
Remote Similarity | 0.6942 | NPC141139 |
Remote Similarity | 0.6942 | NPC121872 |
Remote Similarity | 0.694 | NPC470550 |
Remote Similarity | 0.6923 | NPC325651 |
Remote Similarity | 0.6913 | NPC161069 |
Remote Similarity | 0.6911 | NPC476483 |
Remote Similarity | 0.6909 | NPC217372 |
Remote Similarity | 0.6909 | NPC15573 |
Remote Similarity | 0.6909 | NPC183662 |
Remote Similarity | 0.6908 | NPC478039 |
Remote Similarity | 0.6903 | NPC470902 |
Remote Similarity | 0.6903 | NPC473002 |
Remote Similarity | 0.6899 | NPC473003 |
Remote Similarity | 0.6884 | NPC476990 |
Remote Similarity | 0.688 | NPC293628 |
Remote Similarity | 0.688 | NPC122493 |
Remote Similarity | 0.688 | NPC10781 |
Remote Similarity | 0.688 | NPC324569 |
Remote Similarity | 0.6875 | NPC255447 |
Remote Similarity | 0.6875 | NPC471317 |
Remote Similarity | 0.6867 | NPC248041 |
Remote Similarity | 0.6867 | NPC283219 |
Remote Similarity | 0.6867 | NPC126709 |
Remote Similarity | 0.686 | NPC470877 |
Remote Similarity | 0.6857 | NPC6975 |
Remote Similarity | 0.6846 | NPC243162 |
Remote Similarity | 0.6838 | NPC147957 |
Remote Similarity | 0.6835 | NPC211525 |
Remote Similarity | 0.6835 | NPC153694 |
Remote Similarity | 0.6828 | NPC246079 |
Remote Similarity | 0.6828 | NPC246913 |
Remote Similarity | 0.6825 | NPC322598 |
Remote Similarity | 0.6824 | NPC94752 |
Remote Similarity | 0.6824 | NPC77992 |
Remote Similarity | 0.6822 | NPC113326 |
Remote Similarity | 0.6822 | NPC224610 |
Remote Similarity | 0.6822 | NPC88267 |
Remote Similarity | 0.6822 | NPC194390 |
Remote Similarity | 0.6822 | NPC275467 |
Remote Similarity | 0.6821 | NPC209509 |
Remote Similarity | 0.6813 | NPC472121 |
Remote Similarity | 0.6809 | NPC317758 |
Remote Similarity | 0.6797 | NPC259678 |
Remote Similarity | 0.6792 | NPC475544 |
Remote Similarity | 0.6792 | NPC63210 |
Remote Similarity | 0.6792 | NPC97380 |
Remote Similarity | 0.6792 | NPC243673 |
Remote Similarity | 0.6792 | NPC471527 |
Remote Similarity | 0.6792 | NPC263709 |
Remote Similarity | 0.6792 | NPC148468 |
Remote Similarity | 0.6792 | NPC469243 |
Remote Similarity | 0.6792 | NPC310403 |
Remote Similarity | 0.679 | NPC160105 |
Remote Similarity | 0.6786 | NPC252878 |
Remote Similarity | 0.6783 | NPC319766 |
Remote Similarity | 0.6779 | NPC239762 |
Remote Similarity | 0.6779 | NPC163392 |
Remote Similarity | 0.6777 | NPC325441 |
Remote Similarity | 0.6774 | NPC300443 |
Remote Similarity | 0.6774 | NPC471309 |
Remote Similarity | 0.6772 | NPC36836 |
Remote Similarity | 0.6772 | NPC63370 |
Remote Similarity | 0.6769 | NPC476198 |
Remote Similarity | 0.6766 | NPC213468 |
Remote Similarity | 0.6763 | NPC478014 |
Remote Similarity | 0.6763 | NPC200964 |
Remote Similarity | 0.6763 | NPC478015 |
Remote Similarity | 0.6763 | NPC478016 |
Remote Similarity | 0.6761 | NPC4974 |
Remote Similarity | 0.6757 | NPC68865 |
Remote Similarity | 0.6755 | NPC472241 |
Remote Similarity | 0.6748 | NPC226438 |
Remote Similarity | 0.6747 | NPC267885 |
Remote Similarity | 0.6744 | NPC202613 |
Remote Similarity | 0.6744 | NPC178681 |
Remote Similarity | 0.6738 | NPC46427 |
Remote Similarity | 0.6735 | NPC141050 |
Remote Similarity | 0.6732 | NPC472242 |
Remote Similarity | 0.6732 | NPC311658 |
Remote Similarity | 0.6732 | NPC138775 |
Remote Similarity | 0.6731 | NPC122590 |
Remote Similarity | 0.6731 | NPC473341 |
Remote Similarity | 0.673 | NPC24617 |
Remote Similarity | 0.6728 | NPC471771 |
Remote Similarity | 0.6728 | NPC470069 |
Remote Similarity | 0.6728 | NPC52059 |
Remote Similarity | 0.6728 | NPC304074 |
Remote Similarity | 0.6728 | NPC290755 |
Remote Similarity | 0.6726 | NPC469896 |
Remote Similarity | 0.6725 | NPC235684 |
Remote Similarity | 0.671 | NPC300596 |
Remote Similarity | 0.671 | NPC237649 |
Remote Similarity | 0.6709 | NPC473297 |
Remote Similarity | 0.6707 | NPC14113 |
Remote Similarity | 0.6707 | NPC473001 |
Remote Similarity | 0.6707 | NPC145885 |
Remote Similarity | 0.6707 | NPC84827 |
Remote Similarity | 0.6704 | NPC472330 |
Remote Similarity | 0.6704 | NPC472329 |
Remote Similarity | 0.669 | NPC200589 |
Remote Similarity | 0.669 | NPC314431 |
Remote Similarity | 0.6687 | NPC114806 |
Remote Similarity | 0.6687 | NPC203468 |
Remote Similarity | 0.6687 | NPC469901 |
Remote Similarity | 0.6687 | NPC149155 |
Remote Similarity | 0.6687 | NPC474561 |
Remote Similarity | 0.6687 | NPC49954 |
Remote Similarity | 0.6687 | NPC110500 |
Remote Similarity | 0.6687 | NPC248862 |
Remote Similarity | 0.6667 | NPC311330 |
Remote Similarity | 0.6667 | NPC244866 |
Remote Similarity | 0.6667 | NPC78154 |
Remote Similarity | 0.6667 | NPC223207 |
Remote Similarity | 0.6667 | NPC324850 |
Remote Similarity | 0.6667 | NPC285469 |
Remote Similarity | 0.6667 | NPC313449 |
Remote Similarity | 0.6667 | NPC172128 |
Remote Similarity | 0.6667 | NPC476259 |
Remote Similarity | 0.6667 | NPC258627 |
Remote Similarity | 0.6667 | NPC273814 |
Molecular Weight   | 439.25 |
ALogP   | -0.6405 |
MLogP   | 3.44 |
XLogP   | 7.707 |
HDA   | 7 |
HBD   | 4 |
Rotatable Bonds   | 18 |
TPSA   | 114.51 |
RO5 Violation   | 2 |