Drug ID:   | NPD6982 |
Drug Name:   | Relcovaptan |
Molecular Formula:   | C28H27Cl2N3O7S |
Canonical SMILES:   | COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2[C@]([C@@H]1C(=O)N1CCC[C@H]1C(=N)O)(O)c1ccccc1Cl)Cl |
Standard InCHI:   | InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1 |
Standard InCHIKey:   | CEBYCSRFKCEUSW-NAYZPBBASA-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 | 0.6913 | NPC473460 |
Remote Similarity | 0.677 | NPC204970 |
Remote Similarity | 0.676 | NPC470784 |
Remote Similarity | 0.676 | NPC470785 |
Remote Similarity | 0.6738 | NPC473422 |
Remote Similarity | 0.672 | NPC184680 |
Remote Similarity | 0.668 | NPC303658 |
Remote Similarity | 0.6627 | NPC474183 |
Remote Similarity | 0.6624 | NPC471561 |
Remote Similarity | 0.6573 | NPC194740 |
Remote Similarity | 0.657 | NPC126556 |
Remote Similarity | 0.6516 | NPC288110 |
Remote Similarity | 0.6502 | NPC305984 |
Remote Similarity | 0.649 | NPC318525 |
Remote Similarity | 0.649 | NPC10653 |
Remote Similarity | 0.6473 | NPC127996 |
Remote Similarity | 0.6473 | NPC119722 |
Remote Similarity | 0.6473 | NPC159815 |
Remote Similarity | 0.6468 | NPC323198 |
Remote Similarity | 0.6452 | NPC122886 |
Remote Similarity | 0.6438 | NPC161804 |
Remote Similarity | 0.6432 | NPC471532 |
Remote Similarity | 0.6426 | NPC127178 |
Remote Similarity | 0.6421 | NPC323858 |
Remote Similarity | 0.641 | NPC100863 |
Remote Similarity | 0.6406 | NPC49583 |
Remote Similarity | 0.6405 | NPC470482 |
Remote Similarity | 0.6405 | NPC470481 |
Remote Similarity | 0.6404 | NPC276120 |
Remote Similarity | 0.64 | NPC166169 |
Remote Similarity | 0.6393 | NPC471531 |
Remote Similarity | 0.6391 | NPC174629 |
Remote Similarity | 0.639 | NPC269449 |
Remote Similarity | 0.6387 | NPC475147 |
Remote Similarity | 0.6382 | NPC222046 |
Remote Similarity | 0.6382 | NPC219397 |
Remote Similarity | 0.6379 | NPC471663 |
Remote Similarity | 0.6371 | NPC148124 |
Remote Similarity | 0.637 | NPC329480 |
Remote Similarity | 0.6368 | NPC164608 |
Remote Similarity | 0.636 | NPC266994 |
Remote Similarity | 0.636 | NPC138083 |
Remote Similarity | 0.6356 | NPC138830 |
Remote Similarity | 0.6356 | NPC67904 |
Remote Similarity | 0.6353 | NPC291173 |
Remote Similarity | 0.6335 | NPC473458 |
Remote Similarity | 0.6331 | NPC99724 |
Remote Similarity | 0.6331 | NPC46259 |
Remote Similarity | 0.6327 | NPC32064 |
Remote Similarity | 0.6327 | NPC39822 |
Remote Similarity | 0.632 | NPC474059 |
Remote Similarity | 0.6318 | NPC14339 |
Remote Similarity | 0.6316 | NPC302235 |
Remote Similarity | 0.6314 | NPC5374 |
Remote Similarity | 0.631 | NPC74216 |
Remote Similarity | 0.6301 | NPC191863 |
Remote Similarity | 0.6301 | NPC133470 |
Remote Similarity | 0.6301 | NPC289776 |
Remote Similarity | 0.6286 | NPC189661 |
Remote Similarity | 0.6282 | NPC243626 |
Remote Similarity | 0.6281 | NPC475133 |
Remote Similarity | 0.6281 | NPC477160 |
Remote Similarity | 0.6271 | NPC71124 |
Remote Similarity | 0.627 | NPC10732 |
Remote Similarity | 0.627 | NPC248903 |
Remote Similarity | 0.625 | NPC268077 |
Remote Similarity | 0.625 | NPC475609 |
Remote Similarity | 0.624 | NPC250960 |
Remote Similarity | 0.624 | NPC100573 |
Remote Similarity | 0.624 | NPC207873 |
Remote Similarity | 0.624 | NPC71539 |
Remote Similarity | 0.6234 | NPC311357 |
Remote Similarity | 0.623 | NPC26928 |
Remote Similarity | 0.623 | NPC82541 |
Remote Similarity | 0.6227 | NPC476231 |
Remote Similarity | 0.6226 | NPC154922 |
Remote Similarity | 0.6223 | NPC22476 |
Remote Similarity | 0.621 | NPC77777 |
Remote Similarity | 0.6208 | NPC207971 |
Remote Similarity | 0.6207 | NPC477186 |
Remote Similarity | 0.6206 | NPC470480 |
Remote Similarity | 0.6206 | NPC471513 |
Remote Similarity | 0.6203 | NPC17677 |
Remote Similarity | 0.6197 | NPC473004 |
Remote Similarity | 0.6194 | NPC234772 |
Remote Similarity | 0.619 | NPC231924 |
Remote Similarity | 0.619 | NPC19175 |
Remote Similarity | 0.6183 | NPC87714 |
Remote Similarity | 0.618 | NPC174122 |
Remote Similarity | 0.618 | NPC64140 |
Remote Similarity | 0.6171 | NPC471124 |
Remote Similarity | 0.617 | NPC254957 |
Remote Similarity | 0.616 | NPC128115 |
Remote Similarity | 0.6157 | NPC470821 |
Remote Similarity | 0.6157 | NPC246140 |
Remote Similarity | 0.6157 | NPC195787 |
Remote Similarity | 0.6157 | NPC225400 |
Remote Similarity | 0.6154 | NPC203628 |
Remote Similarity | 0.6154 | NPC28510 |
Remote Similarity | 0.6147 | NPC473007 |
Remote Similarity | 0.6146 | NPC116701 |
Remote Similarity | 0.6144 | NPC230313 |
Remote Similarity | 0.6143 | NPC472115 |
Remote Similarity | 0.6143 | NPC472114 |
Remote Similarity | 0.6137 | NPC234069 |
Remote Similarity | 0.6135 | NPC128476 |
Remote Similarity | 0.6132 | NPC471155 |
Remote Similarity | 0.6132 | NPC470786 |
Remote Similarity | 0.6132 | NPC478075 |
Remote Similarity | 0.6132 | NPC472538 |
Remote Similarity | 0.6132 | NPC308943 |
Remote Similarity | 0.613 | NPC9482 |
Remote Similarity | 0.6124 | NPC160113 |
Remote Similarity | 0.6124 | NPC476220 |
Remote Similarity | 0.6121 | NPC262725 |
Remote Similarity | 0.6116 | NPC208280 |
Remote Similarity | 0.6111 | NPC473008 |
Remote Similarity | 0.6111 | NPC29531 |
Remote Similarity | 0.6111 | NPC5630 |
Remote Similarity | 0.6107 | NPC113455 |
Remote Similarity | 0.6107 | NPC205926 |
Remote Similarity | 0.6107 | NPC477395 |
Remote Similarity | 0.6107 | NPC270241 |
Remote Similarity | 0.6105 | NPC189079 |
Remote Similarity | 0.6104 | NPC195636 |
Remote Similarity | 0.61 | NPC471436 |
Remote Similarity | 0.6094 | NPC326363 |
Remote Similarity | 0.6094 | NPC21425 |
Remote Similarity | 0.6091 | NPC287757 |
Remote Similarity | 0.6091 | NPC319320 |
Remote Similarity | 0.6089 | NPC55470 |
Remote Similarity | 0.6089 | NPC298449 |
Remote Similarity | 0.6083 | NPC25897 |
Remote Similarity | 0.6082 | NPC169716 |
Remote Similarity | 0.608 | NPC469594 |
Remote Similarity | 0.608 | NPC248601 |
Remote Similarity | 0.6078 | NPC102760 |
Remote Similarity | 0.6074 | NPC295548 |
Remote Similarity | 0.6067 | NPC193906 |
Remote Similarity | 0.6067 | NPC23080 |
Remote Similarity | 0.6067 | NPC133609 |
Remote Similarity | 0.6065 | NPC324081 |
Remote Similarity | 0.6063 | NPC471122 |
Remote Similarity | 0.6058 | NPC471489 |
Remote Similarity | 0.6058 | NPC232600 |
Remote Similarity | 0.6057 | NPC476651 |
Remote Similarity | 0.6056 | NPC37957 |
Remote Similarity | 0.6056 | NPC153923 |
Remote Similarity | 0.6054 | NPC131486 |
Remote Similarity | 0.6051 | NPC478013 |
Remote Similarity | 0.605 | NPC303214 |
Remote Similarity | 0.6048 | NPC469592 |
Remote Similarity | 0.6048 | NPC471080 |
Remote Similarity | 0.6048 | NPC473006 |
Remote Similarity | 0.6047 | NPC9373 |
Remote Similarity | 0.6042 | NPC123859 |
Remote Similarity | 0.6041 | NPC90185 |
Remote Similarity | 0.604 | NPC313327 |
Remote Similarity | 0.604 | NPC471197 |
Remote Similarity | 0.6039 | NPC476436 |
Remote Similarity | 0.6038 | NPC120239 |
Remote Similarity | 0.6033 | NPC473005 |
Remote Similarity | 0.6032 | NPC476069 |
Remote Similarity | 0.6031 | NPC476258 |
Remote Similarity | 0.6031 | NPC304837 |
Remote Similarity | 0.6027 | NPC254700 |
Remote Similarity | 0.6025 | NPC477161 |
Remote Similarity | 0.6019 | NPC254798 |
Remote Similarity | 0.6016 | NPC469589 |
Remote Similarity | 0.6016 | NPC471198 |
Remote Similarity | 0.6009 | NPC470548 |
Remote Similarity | 0.6009 | NPC315542 |
Remote Similarity | 0.6009 | NPC136797 |
Remote Similarity | 0.6008 | NPC198401 |
Remote Similarity | 0.6008 | NPC472098 |
Remote Similarity | 0.6008 | NPC471563 |
Remote Similarity | 0.6008 | NPC14288 |
Remote Similarity | 0.6 | NPC132874 |
Remote Similarity | 0.6 | NPC152768 |
Remote Similarity | 0.6 | NPC222561 |
Remote Similarity | 0.6 | NPC477527 |
Remote Similarity | 0.6 | NPC138615 |
Remote Similarity | 0.6 | NPC218733 |
Remote Similarity | 0.6 | NPC141957 |
Remote Similarity | 0.6 | NPC16249 |
Remote Similarity | 0.6 | NPC477393 |
Remote Similarity | 0.6 | NPC265642 |
Remote Similarity | 0.6 | NPC316411 |
Remote Similarity | 0.6 | NPC325976 |
Remote Similarity | 0.6 | NPC148183 |
Remote Similarity | 0.5992 | NPC82472 |
Remote Similarity | 0.5992 | NPC79213 |
Remote Similarity | 0.5991 | NPC89831 |
Remote Similarity | 0.5985 | NPC244897 |
Remote Similarity | 0.5983 | NPC472540 |
Remote Similarity | 0.5983 | NPC473371 |
Remote Similarity | 0.5983 | NPC472539 |
Remote Similarity | 0.5983 | NPC470787 |
Remote Similarity | 0.5977 | NPC319232 |
Remote Similarity | 0.5977 | NPC24370 |
TTD   | DNC007625; DNC001368 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 60943 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 619.09 |
ALogP   | -1.8917 |
MLogP   | 3.11 |
XLogP   | 4.675 |
HDA   | 8 |
HBD   | 3 |
Rotatable Bonds   | 14 |
TPSA   | 148.84 |
RO5 Violation   | 0 |