Drug ID:   | NPD6170 |
Drug Name:   | Bentamapimod |
Molecular Formula:   | C25H23N5O2S |
Canonical SMILES:   | N#CC(c1nc2c(s1)cccc2)c1ccnc(n1)OCc1ccc(cc1)CN1CCOCC1 |
Standard InCHI:   | InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2 |
Standard InCHIKey:   | XCPPIJCBCWUBNT-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 |
---|---|---|
Remote Similarity | 0.6727 | NPC472289 |
Remote Similarity | 0.6627 | NPC39092 |
Remote Similarity | 0.6434 | NPC153467 |
Remote Similarity | 0.6432 | NPC77022 |
Remote Similarity | 0.6407 | NPC469308 |
Remote Similarity | 0.6405 | NPC216221 |
Remote Similarity | 0.6396 | NPC284559 |
Remote Similarity | 0.6375 | NPC173344 |
Remote Similarity | 0.6352 | NPC130570 |
Remote Similarity | 0.6349 | NPC149014 |
Remote Similarity | 0.6347 | NPC150048 |
Remote Similarity | 0.6347 | NPC203754 |
Remote Similarity | 0.6341 | NPC107160 |
Remote Similarity | 0.6323 | NPC284678 |
Remote Similarity | 0.6313 | NPC164664 |
Remote Similarity | 0.631 | NPC30540 |
Remote Similarity | 0.6301 | NPC103687 |
Remote Similarity | 0.6301 | NPC132631 |
Remote Similarity | 0.6265 | NPC21461 |
Remote Similarity | 0.6261 | NPC164228 |
Remote Similarity | 0.6261 | NPC147810 |
Remote Similarity | 0.6245 | NPC198673 |
Remote Similarity | 0.6239 | NPC254762 |
Remote Similarity | 0.6236 | NPC150447 |
Remote Similarity | 0.6233 | NPC477891 |
Remote Similarity | 0.6211 | NPC224327 |
Remote Similarity | 0.6207 | NPC168911 |
Remote Similarity | 0.62 | NPC160666 |
Remote Similarity | 0.6192 | NPC56271 |
Remote Similarity | 0.619 | NPC24802 |
Remote Similarity | 0.6182 | NPC208060 |
Remote Similarity | 0.6171 | NPC211997 |
Remote Similarity | 0.6151 | NPC41982 |
Remote Similarity | 0.6141 | NPC471603 |
Remote Similarity | 0.6137 | NPC239954 |
Remote Similarity | 0.6136 | NPC105758 |
Remote Similarity | 0.6136 | NPC476686 |
Remote Similarity | 0.6136 | NPC476688 |
Remote Similarity | 0.6126 | NPC134586 |
Remote Similarity | 0.6122 | NPC250178 |
Remote Similarity | 0.6114 | NPC134079 |
Remote Similarity | 0.61 | NPC242923 |
Remote Similarity | 0.6089 | NPC144114 |
Remote Similarity | 0.6083 | NPC224632 |
Remote Similarity | 0.6081 | NPC317054 |
Remote Similarity | 0.6076 | NPC475774 |
Remote Similarity | 0.6076 | NPC143325 |
Remote Similarity | 0.605 | NPC47059 |
Remote Similarity | 0.605 | NPC165349 |
Remote Similarity | 0.605 | NPC264166 |
Remote Similarity | 0.605 | NPC327592 |
Remote Similarity | 0.605 | NPC274291 |
Remote Similarity | 0.605 | NPC118832 |
Remote Similarity | 0.605 | NPC329708 |
Remote Similarity | 0.6048 | NPC253987 |
Remote Similarity | 0.6045 | NPC278874 |
Remote Similarity | 0.6044 | NPC168486 |
Remote Similarity | 0.6044 | NPC222592 |
Remote Similarity | 0.6044 | NPC249662 |
Remote Similarity | 0.6043 | NPC287437 |
Remote Similarity | 0.6028 | NPC161108 |
Remote Similarity | 0.6026 | NPC206251 |
Remote Similarity | 0.6026 | NPC74382 |
Remote Similarity | 0.6025 | NPC317373 |
Remote Similarity | 0.6023 | NPC316756 |
Remote Similarity | 0.6009 | NPC49051 |
Remote Similarity | 0.6 | NPC251936 |
Remote Similarity | 0.6 | NPC472027 |
Remote Similarity | 0.5992 | NPC314954 |
Remote Similarity | 0.5992 | NPC315822 |
Remote Similarity | 0.5992 | NPC308906 |
Remote Similarity | 0.5991 | NPC48938 |
Remote Similarity | 0.5984 | NPC473757 |
Remote Similarity | 0.5983 | NPC285558 |
Remote Similarity | 0.5982 | NPC56618 |
Remote Similarity | 0.5968 | NPC116622 |
Remote Similarity | 0.5966 | NPC473178 |
Remote Similarity | 0.5961 | NPC470889 |
Remote Similarity | 0.5958 | NPC323345 |
Remote Similarity | 0.5958 | NPC470164 |
Remote Similarity | 0.5957 | NPC267928 |
Remote Similarity | 0.5943 | NPC318299 |
Remote Similarity | 0.5941 | NPC287895 |
Remote Similarity | 0.5935 | NPC170114 |
Remote Similarity | 0.5932 | NPC212213 |
Remote Similarity | 0.5926 | NPC167860 |
Remote Similarity | 0.5926 | NPC123976 |
Remote Similarity | 0.5922 | NPC469554 |
Remote Similarity | 0.5922 | NPC101543 |
Remote Similarity | 0.5921 | NPC163055 |
Remote Similarity | 0.592 | NPC216612 |
Remote Similarity | 0.5918 | NPC317752 |
Remote Similarity | 0.5917 | NPC214827 |
Remote Similarity | 0.5917 | NPC314930 |
Remote Similarity | 0.5909 | NPC472031 |
Remote Similarity | 0.5909 | NPC472066 |
Remote Similarity | 0.5909 | NPC472067 |
Remote Similarity | 0.5907 | NPC476582 |
Remote Similarity | 0.5907 | NPC4071 |
Remote Similarity | 0.5907 | NPC476578 |
Remote Similarity | 0.5907 | NPC471614 |
Remote Similarity | 0.5902 | NPC208284 |
Remote Similarity | 0.5902 | NPC124636 |
Remote Similarity | 0.59 | NPC477796 |
Remote Similarity | 0.59 | NPC477806 |
Remote Similarity | 0.59 | NPC477795 |
Remote Similarity | 0.59 | NPC477805 |
Remote Similarity | 0.5898 | NPC180504 |
Remote Similarity | 0.5894 | NPC470549 |
Remote Similarity | 0.5894 | NPC472068 |
Remote Similarity | 0.5885 | NPC248454 |
Remote Similarity | 0.5878 | NPC193370 |
Remote Similarity | 0.587 | NPC62510 |
Remote Similarity | 0.5868 | NPC313189 |
Remote Similarity | 0.5868 | NPC243850 |
Remote Similarity | 0.5865 | NPC265576 |
Remote Similarity | 0.5862 | NPC171393 |
Remote Similarity | 0.5862 | NPC295452 |
Remote Similarity | 0.5861 | NPC290689 |
Remote Similarity | 0.5861 | NPC123839 |
Remote Similarity | 0.5851 | NPC36229 |
Remote Similarity | 0.5851 | NPC476581 |
Remote Similarity | 0.5851 | NPC470500 |
Remote Similarity | 0.5851 | NPC16452 |
Remote Similarity | 0.5848 | NPC158129 |
Remote Similarity | 0.5844 | NPC475024 |
Remote Similarity | 0.5844 | NPC66699 |
Remote Similarity | 0.5844 | NPC287208 |
Remote Similarity | 0.584 | NPC123395 |
Remote Similarity | 0.5837 | NPC97367 |
Remote Similarity | 0.5833 | NPC328596 |
Remote Similarity | 0.5833 | NPC328318 |
Remote Similarity | 0.5833 | NPC314774 |
Remote Similarity | 0.5833 | NPC315126 |
Remote Similarity | 0.583 | NPC329541 |
Remote Similarity | 0.5827 | NPC475258 |
Remote Similarity | 0.5822 | NPC111624 |
Remote Similarity | 0.5817 | NPC471506 |
Remote Similarity | 0.5816 | NPC19872 |
Remote Similarity | 0.5815 | NPC59269 |
Remote Similarity | 0.5813 | NPC202768 |
Remote Similarity | 0.5813 | NPC118940 |
Remote Similarity | 0.5813 | NPC53069 |
Remote Similarity | 0.5813 | NPC296482 |
Remote Similarity | 0.5811 | NPC471178 |
Remote Similarity | 0.581 | NPC125597 |
Remote Similarity | 0.581 | NPC19170 |
Remote Similarity | 0.5809 | NPC476138 |
Remote Similarity | 0.5809 | NPC245816 |
Remote Similarity | 0.5808 | NPC233936 |
Remote Similarity | 0.5802 | NPC135549 |
Remote Similarity | 0.5802 | NPC175916 |
Remote Similarity | 0.5801 | NPC15102 |
Remote Similarity | 0.5801 | NPC473189 |
Remote Similarity | 0.58 | NPC193267 |
Remote Similarity | 0.58 | NPC213530 |
Remote Similarity | 0.5796 | NPC5145 |
Remote Similarity | 0.5796 | NPC469938 |
Remote Similarity | 0.5794 | NPC188104 |
Remote Similarity | 0.5794 | NPC230805 |
Remote Similarity | 0.5792 | NPC124542 |
Remote Similarity | 0.5792 | NPC471177 |
Remote Similarity | 0.5792 | NPC59779 |
Remote Similarity | 0.5792 | NPC273714 |
Remote Similarity | 0.5789 | NPC282247 |
Remote Similarity | 0.5787 | NPC475338 |
Remote Similarity | 0.5787 | NPC40070 |
Remote Similarity | 0.5787 | NPC909 |
Remote Similarity | 0.5787 | NPC2497 |
Remote Similarity | 0.5785 | NPC470505 |
Remote Similarity | 0.5785 | NPC49217 |
Remote Similarity | 0.5783 | NPC161143 |
Remote Similarity | 0.5781 | NPC470730 |
Remote Similarity | 0.5781 | NPC477175 |
Remote Similarity | 0.5781 | NPC115595 |
Remote Similarity | 0.5779 | NPC314957 |
Remote Similarity | 0.5779 | NPC476465 |
Remote Similarity | 0.5779 | NPC477111 |
Remote Similarity | 0.5779 | NPC266249 |
Remote Similarity | 0.5775 | NPC141053 |
Remote Similarity | 0.5775 | NPC471323 |
Remote Similarity | 0.5775 | NPC63279 |
Remote Similarity | 0.5774 | NPC324815 |
Remote Similarity | 0.5774 | NPC313421 |
Remote Similarity | 0.5774 | NPC471891 |
Remote Similarity | 0.5771 | NPC472122 |
Remote Similarity | 0.5771 | NPC24594 |
Remote Similarity | 0.5769 | NPC95783 |
Remote Similarity | 0.5768 | NPC182507 |
Remote Similarity | 0.5768 | NPC193761 |
Remote Similarity | 0.5767 | NPC321617 |
Remote Similarity | 0.5761 | NPC238457 |
Remote Similarity | 0.5761 | NPC472111 |
Remote Similarity | 0.5761 | NPC475288 |
Remote Similarity | 0.576 | NPC470233 |
Remote Similarity | 0.5759 | NPC63751 |
Remote Similarity | 0.5759 | NPC475969 |
Remote Similarity | 0.5759 | NPC475859 |
Remote Similarity | 0.5759 | NPC24990 |
Remote Similarity | 0.5753 | NPC297642 |
Molecular Weight   | 457.16 |
ALogP   | 0.2552 |
MLogP   | 3.33 |
XLogP   | 3.536 |
HDA   | 6 |
HBD   | 0 |
Rotatable Bonds   | 7 |
TPSA   | 112.4 |
RO5 Violation   | 0 |