Drug ID:   | NPD5339 |
Drug Name:   | |
Molecular Formula:   | C22H34N4O2 |
Canonical SMILES:   | CN[C@@H](C(=O)N1CCC[C@H]1C(=NCC1CCC(CC1)N)O)Cc1ccccc1 |
Standard InCHI:   | InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17?,18?,19-,20+/m1/s1 |
Standard InCHIKey:   | MDSVGJAUFNXYRR-TUNPWDSISA-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 |
---|---|---|
High Similarity | 0.9091 | NPC200964 |
High Similarity | 0.9016 | NPC71684 |
High Similarity | 0.876 | NPC315276 |
High Similarity | 0.876 | NPC285926 |
High Similarity | 0.876 | NPC14672 |
High Similarity | 0.875 | NPC200589 |
High Similarity | 0.8682 | NPC255447 |
High Similarity | 0.8672 | NPC473322 |
High Similarity | 0.8571 | NPC6975 |
High Similarity | 0.8537 | NPC470545 |
High Similarity | 0.8527 | NPC111428 |
Intermediate Similarity | 0.8468 | NPC470546 |
Intermediate Similarity | 0.8455 | NPC470544 |
Intermediate Similarity | 0.8438 | NPC101719 |
Intermediate Similarity | 0.8433 | NPC132636 |
Intermediate Similarity | 0.8413 | NPC202521 |
Intermediate Similarity | 0.8359 | NPC222466 |
Intermediate Similarity | 0.8346 | NPC141050 |
Intermediate Similarity | 0.8333 | NPC476990 |
Intermediate Similarity | 0.831 | NPC473002 |
Intermediate Similarity | 0.8293 | NPC33742 |
Intermediate Similarity | 0.8281 | NPC474082 |
Intermediate Similarity | 0.8281 | NPC175726 |
Intermediate Similarity | 0.8258 | NPC130309 |
Intermediate Similarity | 0.8252 | NPC469903 |
Intermediate Similarity | 0.8203 | NPC252878 |
Intermediate Similarity | 0.8188 | NPC52748 |
Intermediate Similarity | 0.8162 | NPC178662 |
Intermediate Similarity | 0.8162 | NPC476133 |
Intermediate Similarity | 0.8162 | NPC92784 |
Intermediate Similarity | 0.8162 | NPC470884 |
Intermediate Similarity | 0.8162 | NPC98424 |
Intermediate Similarity | 0.816 | NPC239357 |
Intermediate Similarity | 0.814 | NPC46427 |
Intermediate Similarity | 0.8129 | NPC209509 |
Intermediate Similarity | 0.8129 | NPC315266 |
Intermediate Similarity | 0.8074 | NPC248283 |
Intermediate Similarity | 0.8071 | NPC262077 |
Intermediate Similarity | 0.8065 | NPC276949 |
Intermediate Similarity | 0.8065 | NPC35850 |
Intermediate Similarity | 0.8045 | NPC300315 |
Intermediate Similarity | 0.8027 | NPC469902 |
Intermediate Similarity | 0.8027 | NPC473003 |
Intermediate Similarity | 0.7986 | NPC161069 |
Intermediate Similarity | 0.7986 | NPC77905 |
Intermediate Similarity | 0.7986 | NPC122590 |
Intermediate Similarity | 0.7958 | NPC471820 |
Intermediate Similarity | 0.7958 | NPC471821 |
Intermediate Similarity | 0.7955 | NPC477937 |
Intermediate Similarity | 0.7939 | NPC22746 |
Intermediate Similarity | 0.7902 | NPC2501 |
Intermediate Similarity | 0.7899 | NPC89489 |
Intermediate Similarity | 0.7887 | NPC16188 |
Intermediate Similarity | 0.7887 | NPC311658 |
Intermediate Similarity | 0.7872 | NPC5620 |
Intermediate Similarity | 0.7868 | NPC287401 |
Intermediate Similarity | 0.784 | NPC474584 |
Intermediate Similarity | 0.7826 | NPC471265 |
Intermediate Similarity | 0.7826 | NPC471264 |
Intermediate Similarity | 0.7801 | NPC476978 |
Intermediate Similarity | 0.7786 | NPC263493 |
Intermediate Similarity | 0.7786 | NPC269398 |
Intermediate Similarity | 0.7785 | NPC469901 |
Intermediate Similarity | 0.7762 | NPC138775 |
Intermediate Similarity | 0.7712 | NPC469904 |
Intermediate Similarity | 0.768 | NPC319579 |
Intermediate Similarity | 0.7655 | NPC129666 |
Intermediate Similarity | 0.7651 | NPC324850 |
Intermediate Similarity | 0.763 | NPC319766 |
Intermediate Similarity | 0.7622 | NPC316008 |
Intermediate Similarity | 0.7622 | NPC313867 |
Intermediate Similarity | 0.7619 | NPC202198 |
Intermediate Similarity | 0.7615 | NPC220698 |
Intermediate Similarity | 0.7603 | NPC475168 |
Intermediate Similarity | 0.7603 | NPC7817 |
Intermediate Similarity | 0.76 | NPC469898 |
Intermediate Similarity | 0.7589 | NPC239762 |
Intermediate Similarity | 0.7589 | NPC163392 |
Intermediate Similarity | 0.7586 | NPC240848 |
Intermediate Similarity | 0.7569 | NPC314358 |
Intermediate Similarity | 0.7561 | NPC473418 |
Intermediate Similarity | 0.7552 | NPC314388 |
Intermediate Similarity | 0.7552 | NPC315283 |
Intermediate Similarity | 0.7551 | NPC233702 |
Intermediate Similarity | 0.7535 | NPC476989 |
Intermediate Similarity | 0.7534 | NPC283783 |
Intermediate Similarity | 0.7533 | NPC297145 |
Intermediate Similarity | 0.7533 | NPC197743 |
Intermediate Similarity | 0.7532 | NPC328649 |
Intermediate Similarity | 0.7518 | NPC242159 |
Intermediate Similarity | 0.7518 | NPC313694 |
Intermediate Similarity | 0.75 | NPC473341 |
Intermediate Similarity | 0.75 | NPC322878 |
Intermediate Similarity | 0.75 | NPC314835 |
Intermediate Similarity | 0.75 | NPC327481 |
Intermediate Similarity | 0.75 | NPC241794 |
Intermediate Similarity | 0.7484 | NPC280022 |
Intermediate Similarity | 0.7452 | NPC475532 |
Intermediate Similarity | 0.745 | NPC470902 |
Intermediate Similarity | 0.7448 | NPC314114 |
Intermediate Similarity | 0.7447 | NPC127741 |
Intermediate Similarity | 0.7434 | NPC469243 |
Intermediate Similarity | 0.7421 | NPC473001 |
Intermediate Similarity | 0.7419 | NPC67043 |
Intermediate Similarity | 0.7405 | NPC165285 |
Intermediate Similarity | 0.7403 | NPC63931 |
Intermediate Similarity | 0.7397 | NPC329761 |
Intermediate Similarity | 0.7397 | NPC225648 |
Intermediate Similarity | 0.7383 | NPC56685 |
Intermediate Similarity | 0.7379 | NPC471680 |
Intermediate Similarity | 0.7372 | NPC129486 |
Intermediate Similarity | 0.7368 | NPC1390 |
Intermediate Similarity | 0.7368 | NPC62104 |
Intermediate Similarity | 0.7361 | NPC468984 |
Intermediate Similarity | 0.7361 | NPC139326 |
Intermediate Similarity | 0.736 | NPC45033 |
Intermediate Similarity | 0.7343 | NPC46098 |
Intermediate Similarity | 0.7343 | NPC268841 |
Intermediate Similarity | 0.7343 | NPC307357 |
Intermediate Similarity | 0.7325 | NPC198254 |
Intermediate Similarity | 0.7325 | NPC274198 |
Intermediate Similarity | 0.7324 | NPC68865 |
Intermediate Similarity | 0.732 | NPC475544 |
Intermediate Similarity | 0.732 | NPC471527 |
Intermediate Similarity | 0.7315 | NPC162104 |
Intermediate Similarity | 0.729 | NPC223207 |
Intermediate Similarity | 0.7285 | NPC476268 |
Intermediate Similarity | 0.7285 | NPC473580 |
Intermediate Similarity | 0.7279 | NPC145113 |
Intermediate Similarity | 0.7273 | NPC73655 |
Intermediate Similarity | 0.7267 | NPC5194 |
Intermediate Similarity | 0.7267 | NPC262166 |
Intermediate Similarity | 0.7267 | NPC261934 |
Intermediate Similarity | 0.7261 | NPC473000 |
Intermediate Similarity | 0.726 | NPC477217 |
Intermediate Similarity | 0.726 | NPC201244 |
Intermediate Similarity | 0.7258 | NPC164859 |
Intermediate Similarity | 0.725 | NPC469900 |
Intermediate Similarity | 0.7248 | NPC473491 |
Intermediate Similarity | 0.7244 | NPC290755 |
Intermediate Similarity | 0.7244 | NPC471771 |
Intermediate Similarity | 0.7244 | NPC61004 |
Intermediate Similarity | 0.7244 | NPC304074 |
Intermediate Similarity | 0.7241 | NPC197682 |
Intermediate Similarity | 0.7239 | NPC27833 |
Intermediate Similarity | 0.723 | NPC105717 |
Intermediate Similarity | 0.7222 | NPC476259 |
Intermediate Similarity | 0.7222 | NPC473498 |
Intermediate Similarity | 0.7215 | NPC276506 |
Intermediate Similarity | 0.7209 | NPC329011 |
Intermediate Similarity | 0.7206 | NPC35996 |
Intermediate Similarity | 0.7197 | NPC141957 |
Intermediate Similarity | 0.719 | NPC323336 |
Intermediate Similarity | 0.719 | NPC326349 |
Intermediate Similarity | 0.7188 | NPC17698 |
Intermediate Similarity | 0.7188 | NPC477462 |
Intermediate Similarity | 0.7179 | NPC217804 |
Intermediate Similarity | 0.7179 | NPC210377 |
Intermediate Similarity | 0.7179 | NPC5719 |
Intermediate Similarity | 0.7179 | NPC22883 |
Intermediate Similarity | 0.7172 | NPC168113 |
Intermediate Similarity | 0.7162 | NPC135121 |
Intermediate Similarity | 0.7161 | NPC68650 |
Intermediate Similarity | 0.716 | NPC119652 |
Intermediate Similarity | 0.716 | NPC97526 |
Intermediate Similarity | 0.7143 | NPC196243 |
Intermediate Similarity | 0.7143 | NPC287757 |
Intermediate Similarity | 0.7143 | NPC319320 |
Intermediate Similarity | 0.7143 | NPC244336 |
Intermediate Similarity | 0.7134 | NPC15068 |
Intermediate Similarity | 0.7123 | NPC176226 |
Intermediate Similarity | 0.7121 | NPC197470 |
Intermediate Similarity | 0.7089 | NPC63040 |
Intermediate Similarity | 0.7087 | NPC474804 |
Intermediate Similarity | 0.7087 | NPC474973 |
Intermediate Similarity | 0.7087 | NPC130898 |
Intermediate Similarity | 0.7086 | NPC300443 |
Intermediate Similarity | 0.7071 | NPC469666 |
Intermediate Similarity | 0.707 | NPC189116 |
Intermediate Similarity | 0.7063 | NPC275467 |
Intermediate Similarity | 0.7063 | NPC89831 |
Intermediate Similarity | 0.7059 | NPC244509 |
Intermediate Similarity | 0.7055 | NPC469426 |
Intermediate Similarity | 0.7055 | NPC469427 |
Intermediate Similarity | 0.7049 | NPC25565 |
Intermediate Similarity | 0.7039 | NPC286551 |
Intermediate Similarity | 0.702 | NPC324081 |
Intermediate Similarity | 0.7019 | NPC137627 |
Intermediate Similarity | 0.7016 | NPC12730 |
Intermediate Similarity | 0.7015 | NPC169328 |
Intermediate Similarity | 0.7014 | NPC474787 |
Intermediate Similarity | 0.7014 | NPC79465 |
Intermediate Similarity | 0.7014 | NPC475598 |
Intermediate Similarity | 0.7014 | NPC273907 |
Intermediate Similarity | 0.7014 | NPC151706 |
Intermediate Similarity | 0.7014 | NPC474855 |
Intermediate Similarity | 0.7014 | NPC293377 |
Intermediate Similarity | 0.7014 | NPC476102 |
Intermediate Similarity | 0.7014 | NPC9687 |
Intermediate Similarity | 0.7014 | NPC260045 |
Molecular Weight   | 386.27 |
ALogP   | -3.2345 |
MLogP   | 3.22 |
XLogP   | 3.843 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 11 |
TPSA   | 90.95 |
RO5 Violation   | 0 |