Drug ID:   | NPD2804 |
Drug Name:   | Crolibulin |
Molecular Formula:   | C18H17BrN4O3 |
Canonical SMILES:   | N#CC1=C(N)Oc2c([C@H]1c1cc(Br)c(c(c1)OC)OC)ccc(c2N)N |
Standard InCHI:   | InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1 |
Standard InCHIKey:   | JXONINOYTKKXQQ-CQSZACIVSA-N |
Max Developmental Stage:   | Phase 1 |
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 | 0.6635 | NPC111492 |
Remote Similarity | 0.657 | NPC79213 |
Remote Similarity | 0.655 | NPC285941 |
Remote Similarity | 0.6542 | NPC473422 |
Remote Similarity | 0.6515 | NPC310894 |
Remote Similarity | 0.6404 | NPC265383 |
Remote Similarity | 0.6398 | NPC323204 |
Remote Similarity | 0.6373 | NPC190461 |
Remote Similarity | 0.6373 | NPC260118 |
Remote Similarity | 0.6359 | NPC261388 |
Remote Similarity | 0.6355 | NPC25897 |
Remote Similarity | 0.6341 | NPC311936 |
Remote Similarity | 0.6341 | NPC192939 |
Remote Similarity | 0.6341 | NPC215747 |
Remote Similarity | 0.6337 | NPC168153 |
Remote Similarity | 0.6333 | NPC294244 |
Remote Similarity | 0.6329 | NPC33902 |
Remote Similarity | 0.6329 | NPC276674 |
Remote Similarity | 0.6311 | NPC119579 |
Remote Similarity | 0.6293 | NPC475396 |
Remote Similarity | 0.628 | NPC249405 |
Remote Similarity | 0.628 | NPC28425 |
Remote Similarity | 0.6276 | NPC203784 |
Remote Similarity | 0.6276 | NPC126519 |
Remote Similarity | 0.6276 | NPC170503 |
Remote Similarity | 0.627 | NPC231884 |
Remote Similarity | 0.627 | NPC167944 |
Remote Similarity | 0.627 | NPC42793 |
Remote Similarity | 0.625 | NPC7467 |
Remote Similarity | 0.6238 | NPC225381 |
Remote Similarity | 0.6226 | NPC78284 |
Remote Similarity | 0.622 | NPC180253 |
Remote Similarity | 0.622 | NPC219170 |
Remote Similarity | 0.6212 | NPC72291 |
Remote Similarity | 0.6202 | NPC276060 |
Remote Similarity | 0.6198 | NPC16107 |
Remote Similarity | 0.6198 | NPC51957 |
Remote Similarity | 0.6198 | NPC106295 |
Remote Similarity | 0.6198 | NPC476144 |
Remote Similarity | 0.6198 | NPC210437 |
Remote Similarity | 0.6195 | NPC475615 |
Remote Similarity | 0.619 | NPC320088 |
Remote Similarity | 0.6186 | NPC219383 |
Remote Similarity | 0.6174 | NPC231924 |
Remote Similarity | 0.6173 | NPC2295 |
Remote Similarity | 0.6173 | NPC477564 |
Remote Similarity | 0.617 | NPC314682 |
Remote Similarity | 0.6165 | NPC290534 |
Remote Similarity | 0.6161 | NPC312531 |
Remote Similarity | 0.6161 | NPC296742 |
Remote Similarity | 0.6157 | NPC212163 |
Remote Similarity | 0.6154 | NPC326316 |
Remote Similarity | 0.6154 | NPC81733 |
Remote Similarity | 0.6154 | NPC179704 |
Remote Similarity | 0.615 | NPC24954 |
Remote Similarity | 0.6143 | NPC471532 |
Remote Similarity | 0.6143 | NPC69213 |
Remote Similarity | 0.6142 | NPC93593 |
Remote Similarity | 0.6138 | NPC328750 |
Remote Similarity | 0.6138 | NPC474915 |
Remote Similarity | 0.6138 | NPC213206 |
Remote Similarity | 0.6138 | NPC188163 |
Remote Similarity | 0.6134 | NPC207824 |
Remote Similarity | 0.6134 | NPC60538 |
Remote Similarity | 0.6128 | NPC473182 |
Remote Similarity | 0.6124 | NPC313886 |
Remote Similarity | 0.6124 | NPC211992 |
Remote Similarity | 0.6119 | NPC473460 |
Remote Similarity | 0.6114 | NPC224293 |
Remote Similarity | 0.6114 | NPC22928 |
Remote Similarity | 0.6114 | NPC476151 |
Remote Similarity | 0.6108 | NPC471604 |
Remote Similarity | 0.6106 | NPC301941 |
Remote Similarity | 0.6106 | NPC74618 |
Remote Similarity | 0.6106 | NPC214188 |
Remote Similarity | 0.6103 | NPC13397 |
Remote Similarity | 0.6101 | NPC295676 |
Remote Similarity | 0.6098 | NPC225130 |
Remote Similarity | 0.6098 | NPC473432 |
Remote Similarity | 0.6085 | NPC112676 |
Remote Similarity | 0.6085 | NPC474904 |
Remote Similarity | 0.6071 | NPC277669 |
Remote Similarity | 0.6071 | NPC76213 |
Remote Similarity | 0.6066 | NPC475658 |
Remote Similarity | 0.6066 | NPC473892 |
Remote Similarity | 0.6065 | NPC272706 |
Remote Similarity | 0.6065 | NPC161804 |
Remote Similarity | 0.6061 | NPC187022 |
Remote Similarity | 0.6061 | NPC80129 |
Remote Similarity | 0.6059 | NPC35627 |
Remote Similarity | 0.6059 | NPC304659 |
Remote Similarity | 0.6059 | NPC81247 |
Remote Similarity | 0.6059 | NPC476573 |
Remote Similarity | 0.6059 | NPC86144 |
Remote Similarity | 0.6054 | NPC118419 |
Remote Similarity | 0.6051 | NPC103379 |
Remote Similarity | 0.6051 | NPC477565 |
Remote Similarity | 0.6045 | NPC254581 |
Remote Similarity | 0.6043 | NPC11147 |
Remote Similarity | 0.6039 | NPC298981 |
Remote Similarity | 0.6039 | NPC126128 |
Remote Similarity | 0.6039 | NPC473462 |
Remote Similarity | 0.6039 | NPC110454 |
Remote Similarity | 0.6039 | NPC207819 |
Remote Similarity | 0.6038 | NPC477186 |
Remote Similarity | 0.6038 | NPC470951 |
Remote Similarity | 0.603 | NPC146288 |
Remote Similarity | 0.6029 | NPC267408 |
Remote Similarity | 0.6023 | NPC120075 |
Remote Similarity | 0.602 | NPC47672 |
Remote Similarity | 0.6019 | NPC49172 |
Remote Similarity | 0.6018 | NPC475147 |
Remote Similarity | 0.6018 | NPC470930 |
Remote Similarity | 0.6018 | NPC156728 |
Remote Similarity | 0.6018 | NPC162530 |
Remote Similarity | 0.6018 | NPC244606 |
Remote Similarity | 0.6011 | NPC172403 |
Remote Similarity | 0.601 | NPC287588 |
Remote Similarity | 0.601 | NPC10875 |
Remote Similarity | 0.601 | NPC10730 |
Remote Similarity | 0.601 | NPC185838 |
Remote Similarity | 0.601 | NPC283810 |
Remote Similarity | 0.6009 | NPC200888 |
Remote Similarity | 0.6 | NPC73280 |
Remote Similarity | 0.6 | NPC47194 |
Remote Similarity | 0.6 | NPC302001 |
Remote Similarity | 0.6 | NPC476572 |
Remote Similarity | 0.5991 | NPC144823 |
Remote Similarity | 0.599 | NPC469979 |
Remote Similarity | 0.599 | NPC476567 |
Remote Similarity | 0.599 | NPC136860 |
Remote Similarity | 0.599 | NPC78530 |
Remote Similarity | 0.599 | NPC226001 |
Remote Similarity | 0.599 | NPC128019 |
Remote Similarity | 0.5982 | NPC127178 |
Remote Similarity | 0.598 | NPC216459 |
Remote Similarity | 0.598 | NPC184026 |
Remote Similarity | 0.598 | NPC99659 |
Remote Similarity | 0.598 | NPC41178 |
Remote Similarity | 0.598 | NPC204828 |
Remote Similarity | 0.598 | NPC110416 |
Remote Similarity | 0.598 | NPC172765 |
Remote Similarity | 0.598 | NPC2413 |
Remote Similarity | 0.598 | NPC276588 |
Remote Similarity | 0.598 | NPC207757 |
Remote Similarity | 0.598 | NPC295691 |
Remote Similarity | 0.598 | NPC469817 |
Remote Similarity | 0.598 | NPC249797 |
Remote Similarity | 0.598 | NPC325871 |
Remote Similarity | 0.598 | NPC138487 |
Remote Similarity | 0.598 | NPC193949 |
Remote Similarity | 0.598 | NPC54379 |
Remote Similarity | 0.598 | NPC39701 |
Remote Similarity | 0.598 | NPC278799 |
Remote Similarity | 0.598 | NPC5238 |
Remote Similarity | 0.598 | NPC189266 |
Remote Similarity | 0.598 | NPC127674 |
Remote Similarity | 0.5979 | NPC253429 |
Remote Similarity | 0.5977 | NPC165106 |
Remote Similarity | 0.5972 | NPC29472 |
Remote Similarity | 0.5969 | NPC40209 |
Remote Similarity | 0.5965 | NPC471531 |
Remote Similarity | 0.5964 | NPC222561 |
Remote Similarity | 0.5962 | NPC473409 |
Remote Similarity | 0.5962 | NPC82741 |
Remote Similarity | 0.5962 | NPC141405 |
Remote Similarity | 0.5962 | NPC287152 |
Remote Similarity | 0.5961 | NPC189470 |
Remote Similarity | 0.5951 | NPC204947 |
Remote Similarity | 0.5949 | NPC321505 |
Remote Similarity | 0.5949 | NPC191376 |
Remote Similarity | 0.5949 | NPC179825 |
Remote Similarity | 0.5941 | NPC166014 |
Remote Similarity | 0.5941 | NPC232924 |
Remote Similarity | 0.5941 | NPC27410 |
Remote Similarity | 0.5941 | NPC306902 |
Remote Similarity | 0.5941 | NPC477559 |
Remote Similarity | 0.5941 | NPC160298 |
Remote Similarity | 0.5941 | NPC266753 |
Remote Similarity | 0.5933 | NPC70092 |
Remote Similarity | 0.5931 | NPC86078 |
Remote Similarity | 0.593 | NPC233926 |
Remote Similarity | 0.5928 | NPC130926 |
Remote Similarity | 0.592 | NPC235628 |
Remote Similarity | 0.5918 | NPC476571 |
Remote Similarity | 0.5918 | NPC475959 |
Remote Similarity | 0.5918 | NPC428 |
Remote Similarity | 0.5918 | NPC135538 |
Remote Similarity | 0.5918 | NPC147390 |
Remote Similarity | 0.5918 | NPC24233 |
Remote Similarity | 0.5918 | NPC246587 |
Remote Similarity | 0.5917 | NPC473183 |
Remote Similarity | 0.5916 | NPC314113 |
Remote Similarity | 0.5913 | NPC192135 |
Remote Similarity | 0.5913 | NPC477020 |
Remote Similarity | 0.5913 | NPC66341 |
Remote Similarity | 0.5912 | NPC298486 |
Remote Similarity | 0.5911 | NPC475133 |
Remote Similarity | 0.5909 | NPC475815 |
Remote Similarity | 0.5909 | NPC473264 |
TTD   | DNCL002564 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 23649181 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 416.05 |
ALogP   | -1.2364 |
MLogP   | 2.56 |
XLogP   | 1.432 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 9 |
TPSA   | 129.54 |
RO5 Violation   | 0 |