Drug ID:   | NPD5527 |
Drug Name:   | |
Molecular Formula:   | C23H24N4O |
Canonical SMILES:   | CN1C[C@@H]2[C@H](C1)N(CC2)c1ccc(cc1)c1ccc(cc1)n1ncccc1=O |
Standard InCHI:   | InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/t19-,22+/m1/s1 |
Standard InCHIKey:   | GNIRITULTPTAQW-KNQAVFIVSA-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 | 0.7651 | NPC130251 |
Intermediate Similarity | 0.76 | NPC301760 |
Intermediate Similarity | 0.7273 | NPC469537 |
Intermediate Similarity | 0.7181 | NPC53044 |
Intermediate Similarity | 0.717 | NPC243756 |
Intermediate Similarity | 0.717 | NPC154602 |
Intermediate Similarity | 0.7163 | NPC192209 |
Intermediate Similarity | 0.7143 | NPC186284 |
Intermediate Similarity | 0.7143 | NPC22082 |
Intermediate Similarity | 0.7125 | NPC285381 |
Intermediate Similarity | 0.7125 | NPC122106 |
Intermediate Similarity | 0.7091 | NPC478182 |
Remote Similarity | 0.6964 | NPC475248 |
Remote Similarity | 0.6964 | NPC63047 |
Remote Similarity | 0.6913 | NPC476950 |
Remote Similarity | 0.6909 | NPC293487 |
Remote Similarity | 0.6903 | NPC83214 |
Remote Similarity | 0.6883 | NPC471123 |
Remote Similarity | 0.6879 | NPC238499 |
Remote Similarity | 0.6879 | NPC296163 |
Remote Similarity | 0.6875 | NPC478186 |
Remote Similarity | 0.6871 | NPC281094 |
Remote Similarity | 0.6828 | NPC226143 |
Remote Similarity | 0.6818 | NPC300299 |
Remote Similarity | 0.6815 | NPC291610 |
Remote Similarity | 0.6815 | NPC471574 |
Remote Similarity | 0.6812 | NPC20322 |
Remote Similarity | 0.6806 | NPC313449 |
Remote Similarity | 0.6805 | NPC478183 |
Remote Similarity | 0.6788 | NPC469536 |
Remote Similarity | 0.6786 | NPC478184 |
Remote Similarity | 0.6766 | NPC68650 |
Remote Similarity | 0.6761 | NPC187036 |
Remote Similarity | 0.6748 | NPC66936 |
Remote Similarity | 0.6747 | NPC104345 |
Remote Similarity | 0.6735 | NPC475915 |
Remote Similarity | 0.6728 | NPC109787 |
Remote Similarity | 0.6726 | NPC478185 |
Remote Similarity | 0.6711 | NPC9856 |
Remote Similarity | 0.6708 | NPC469735 |
Remote Similarity | 0.6687 | NPC136002 |
Remote Similarity | 0.6685 | NPC308931 |
Remote Similarity | 0.6685 | NPC99939 |
Remote Similarity | 0.6667 | NPC469740 |
Remote Similarity | 0.6648 | NPC286994 |
Remote Similarity | 0.6647 | NPC477887 |
Remote Similarity | 0.6645 | NPC316104 |
Remote Similarity | 0.6645 | NPC162417 |
Remote Similarity | 0.6645 | NPC150863 |
Remote Similarity | 0.6644 | NPC264580 |
Remote Similarity | 0.6628 | NPC91895 |
Remote Similarity | 0.6628 | NPC32534 |
Remote Similarity | 0.6625 | NPC277157 |
Remote Similarity | 0.6622 | NPC257490 |
Remote Similarity | 0.6618 | NPC326792 |
Remote Similarity | 0.6607 | NPC276085 |
Remote Similarity | 0.6607 | NPC475990 |
Remote Similarity | 0.6606 | NPC117032 |
Remote Similarity | 0.6605 | NPC470440 |
Remote Similarity | 0.6604 | NPC471164 |
Remote Similarity | 0.6601 | NPC472245 |
Remote Similarity | 0.6601 | NPC280807 |
Remote Similarity | 0.659 | NPC355 |
Remote Similarity | 0.6587 | NPC51054 |
Remote Similarity | 0.6582 | NPC469560 |
Remote Similarity | 0.6579 | NPC478079 |
Remote Similarity | 0.6573 | NPC470205 |
Remote Similarity | 0.6566 | NPC295021 |
Remote Similarity | 0.6561 | NPC267508 |
Remote Similarity | 0.6561 | NPC325599 |
Remote Similarity | 0.6554 | NPC16659 |
Remote Similarity | 0.6552 | NPC161861 |
Remote Similarity | 0.6552 | NPC288232 |
Remote Similarity | 0.6552 | NPC473743 |
Remote Similarity | 0.6548 | NPC222029 |
Remote Similarity | 0.6541 | NPC207554 |
Remote Similarity | 0.6534 | NPC28848 |
Remote Similarity | 0.6534 | NPC14325 |
Remote Similarity | 0.6532 | NPC65080 |
Remote Similarity | 0.6529 | NPC194881 |
Remote Similarity | 0.6529 | NPC469741 |
Remote Similarity | 0.6519 | NPC472258 |
Remote Similarity | 0.6516 | NPC207428 |
Remote Similarity | 0.65 | NPC2823 |
Remote Similarity | 0.65 | NPC307396 |
Remote Similarity | 0.6497 | NPC12649 |
Remote Similarity | 0.6497 | NPC265710 |
Remote Similarity | 0.6494 | NPC314431 |
Remote Similarity | 0.6486 | NPC177684 |
Remote Similarity | 0.6486 | NPC291962 |
Remote Similarity | 0.6481 | NPC20144 |
Remote Similarity | 0.6471 | NPC145754 |
Remote Similarity | 0.6461 | NPC91179 |
Remote Similarity | 0.645 | NPC123241 |
Remote Similarity | 0.6446 | NPC206592 |
Remote Similarity | 0.6443 | NPC112373 |
Remote Similarity | 0.6443 | NPC258531 |
Remote Similarity | 0.6443 | NPC161956 |
Remote Similarity | 0.6441 | NPC473380 |
Remote Similarity | 0.6441 | NPC240088 |
Remote Similarity | 0.6433 | NPC472117 |
Remote Similarity | 0.6417 | NPC472541 |
Remote Similarity | 0.6417 | NPC472542 |
Remote Similarity | 0.6416 | NPC279527 |
Remote Similarity | 0.6416 | NPC214960 |
Remote Similarity | 0.6412 | NPC221786 |
Remote Similarity | 0.6412 | NPC474880 |
Remote Similarity | 0.6402 | NPC264589 |
Remote Similarity | 0.6395 | NPC313673 |
Remote Similarity | 0.6391 | NPC84317 |
Remote Similarity | 0.6375 | NPC314102 |
Remote Similarity | 0.6375 | NPC251722 |
Remote Similarity | 0.6374 | NPC229173 |
Remote Similarity | 0.6374 | NPC225319 |
Remote Similarity | 0.6369 | NPC200743 |
Remote Similarity | 0.6369 | NPC24864 |
Remote Similarity | 0.6364 | NPC470787 |
Remote Similarity | 0.6364 | NPC472540 |
Remote Similarity | 0.6364 | NPC472539 |
Remote Similarity | 0.6364 | NPC212799 |
Remote Similarity | 0.6354 | NPC228835 |
Remote Similarity | 0.6354 | NPC21429 |
Remote Similarity | 0.6353 | NPC113946 |
Remote Similarity | 0.6351 | NPC31651 |
Remote Similarity | 0.6349 | NPC106118 |
Remote Similarity | 0.6347 | NPC40070 |
Remote Similarity | 0.6343 | NPC194411 |
Remote Similarity | 0.6339 | NPC17059 |
Remote Similarity | 0.6337 | NPC293458 |
Remote Similarity | 0.6335 | NPC315051 |
Remote Similarity | 0.633 | NPC471199 |
Remote Similarity | 0.6329 | NPC184437 |
Remote Similarity | 0.6328 | NPC469529 |
Remote Similarity | 0.6323 | NPC209389 |
Remote Similarity | 0.6319 | NPC133003 |
Remote Similarity | 0.6316 | NPC36495 |
Remote Similarity | 0.6316 | NPC193410 |
Remote Similarity | 0.6316 | NPC318065 |
Remote Similarity | 0.6316 | NPC206819 |
Remote Similarity | 0.6313 | NPC11126 |
Remote Similarity | 0.6309 | NPC220698 |
Remote Similarity | 0.6304 | NPC75496 |
Remote Similarity | 0.6304 | NPC213629 |
Remote Similarity | 0.6301 | NPC271734 |
Remote Similarity | 0.6301 | NPC271797 |
Remote Similarity | 0.6301 | NPC21174 |
Remote Similarity | 0.6294 | NPC164802 |
Remote Similarity | 0.6284 | NPC94752 |
Remote Similarity | 0.6284 | NPC141612 |
Remote Similarity | 0.6284 | NPC17273 |
Remote Similarity | 0.6284 | NPC135601 |
Remote Similarity | 0.6279 | NPC248117 |
Remote Similarity | 0.6273 | NPC65408 |
Remote Similarity | 0.6271 | NPC242269 |
Remote Similarity | 0.6265 | NPC254798 |
Remote Similarity | 0.6264 | NPC470003 |
Remote Similarity | 0.6264 | NPC471130 |
Remote Similarity | 0.6257 | NPC61013 |
Remote Similarity | 0.6257 | NPC299594 |
Remote Similarity | 0.625 | NPC53947 |
Remote Similarity | 0.625 | NPC472118 |
Remote Similarity | 0.625 | NPC471943 |
Remote Similarity | 0.6243 | NPC472101 |
Remote Similarity | 0.6243 | NPC472120 |
Remote Similarity | 0.6243 | NPC476231 |
Remote Similarity | 0.6236 | NPC37423 |
Remote Similarity | 0.6236 | NPC275305 |
Remote Similarity | 0.6235 | NPC243162 |
Remote Similarity | 0.6234 | NPC472244 |
Remote Similarity | 0.6234 | NPC470343 |
Remote Similarity | 0.623 | NPC15102 |
Remote Similarity | 0.6229 | NPC56233 |
Remote Similarity | 0.6228 | NPC21605 |
Remote Similarity | 0.6221 | NPC154478 |
Remote Similarity | 0.622 | NPC63157 |
Remote Similarity | 0.622 | NPC473868 |
Remote Similarity | 0.622 | NPC478040 |
Remote Similarity | 0.6218 | NPC295548 |
Remote Similarity | 0.6205 | NPC478039 |
Remote Similarity | 0.6205 | NPC471155 |
Remote Similarity | 0.6205 | NPC472538 |
Remote Similarity | 0.6203 | NPC473962 |
Remote Similarity | 0.6203 | NPC471386 |
Remote Similarity | 0.6201 | NPC280852 |
Remote Similarity | 0.6196 | NPC104483 |
Remote Similarity | 0.6196 | NPC311858 |
Remote Similarity | 0.6196 | NPC88097 |
Remote Similarity | 0.619 | NPC57051 |
Remote Similarity | 0.6185 | NPC309531 |
Remote Similarity | 0.6185 | NPC472102 |
Remote Similarity | 0.6178 | NPC268744 |
Remote Similarity | 0.6178 | NPC475914 |
Remote Similarity | 0.6178 | NPC220797 |
Remote Similarity | 0.6178 | NPC201266 |
Remote Similarity | 0.6178 | NPC474318 |
Remote Similarity | 0.6178 | NPC153123 |
Remote Similarity | 0.6178 | NPC187231 |
Remote Similarity | 0.6173 | NPC150259 |
Remote Similarity | 0.6173 | NPC270241 |
Remote Similarity | 0.6171 | NPC472106 |
TTD   | DNCL001986 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 24743471 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 372.20 |
ALogP   | -0.8956 |
MLogP   | 3.44 |
XLogP   | 4.575 |
HDA   | 5 |
HBD   | 0 |
Rotatable Bonds   | 4 |
TPSA   | 39.15 |
RO5 Violation   | 0 |