Drug ID:   | NPD7149 |
Drug Name:   | |
Molecular Formula:   | C28H46N4O3 |
Canonical SMILES:   | C[C@@H]1CN(CCCCCCCCN=C(Oc2ccc3c(c2)[C@]2(C)CCN([C@@H]2N3C)C)O)C[C@@H](O1)C |
Standard InCHI:   | InChI=1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1 |
Standard InCHIKey:   | CJMJXTWMGXRFOM-FKTURHEWSA-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 | 0.9193 | NPC230942 |
High Similarity | 0.9193 | NPC315498 |
High Similarity | 0.9091 | NPC85482 |
High Similarity | 0.8735 | NPC70172 |
Intermediate Similarity | 0.7472 | NPC24954 |
Intermediate Similarity | 0.7459 | NPC98197 |
Intermediate Similarity | 0.7447 | NPC217294 |
Intermediate Similarity | 0.7423 | NPC138830 |
Intermediate Similarity | 0.7394 | NPC21425 |
Intermediate Similarity | 0.7386 | NPC469428 |
Intermediate Similarity | 0.734 | NPC234772 |
Intermediate Similarity | 0.7333 | NPC127178 |
Intermediate Similarity | 0.7316 | NPC473569 |
Intermediate Similarity | 0.7273 | NPC470484 |
Intermediate Similarity | 0.7259 | NPC52801 |
Intermediate Similarity | 0.7236 | NPC246140 |
Intermediate Similarity | 0.7236 | NPC195787 |
Intermediate Similarity | 0.7232 | NPC315257 |
Intermediate Similarity | 0.7198 | NPC33507 |
Intermediate Similarity | 0.7192 | NPC127996 |
Intermediate Similarity | 0.7191 | NPC78733 |
Intermediate Similarity | 0.7188 | NPC470483 |
Intermediate Similarity | 0.7174 | NPC266176 |
Intermediate Similarity | 0.7174 | NPC82533 |
Intermediate Similarity | 0.7174 | NPC290759 |
Intermediate Similarity | 0.7174 | NPC158148 |
Intermediate Similarity | 0.7157 | NPC473006 |
Intermediate Similarity | 0.715 | NPC472111 |
Intermediate Similarity | 0.715 | NPC288110 |
Intermediate Similarity | 0.7135 | NPC5630 |
Intermediate Similarity | 0.7129 | NPC168250 |
Intermediate Similarity | 0.7129 | NPC469589 |
Intermediate Similarity | 0.7127 | NPC97072 |
Intermediate Similarity | 0.7127 | NPC215829 |
Intermediate Similarity | 0.7113 | NPC470485 |
Intermediate Similarity | 0.7104 | NPC247972 |
Intermediate Similarity | 0.7097 | NPC477640 |
Intermediate Similarity | 0.7097 | NPC225597 |
Intermediate Similarity | 0.7097 | NPC470739 |
Intermediate Similarity | 0.7092 | NPC161804 |
Intermediate Similarity | 0.7083 | NPC477186 |
Intermediate Similarity | 0.7081 | NPC475686 |
Intermediate Similarity | 0.7081 | NPC58766 |
Intermediate Similarity | 0.7077 | NPC243626 |
Intermediate Similarity | 0.7074 | NPC474470 |
Intermediate Similarity | 0.7074 | NPC287588 |
Intermediate Similarity | 0.7062 | NPC473004 |
Intermediate Similarity | 0.7062 | NPC204970 |
Intermediate Similarity | 0.7053 | NPC195636 |
Intermediate Similarity | 0.705 | NPC475774 |
Intermediate Similarity | 0.7043 | NPC474475 |
Intermediate Similarity | 0.703 | NPC478075 |
Intermediate Similarity | 0.7026 | NPC302001 |
Intermediate Similarity | 0.7026 | NPC203972 |
Intermediate Similarity | 0.7016 | NPC249405 |
Intermediate Similarity | 0.7005 | NPC272706 |
Intermediate Similarity | 0.7 | NPC46259 |
Remote Similarity | 0.6986 | NPC108826 |
Remote Similarity | 0.6985 | NPC67904 |
Remote Similarity | 0.6981 | NPC19175 |
Remote Similarity | 0.6963 | NPC179704 |
Remote Similarity | 0.6961 | NPC471122 |
Remote Similarity | 0.6959 | NPC474904 |
Remote Similarity | 0.6957 | NPC218614 |
Remote Similarity | 0.6954 | NPC162653 |
Remote Similarity | 0.6952 | NPC476069 |
Remote Similarity | 0.6952 | NPC311991 |
Remote Similarity | 0.6942 | NPC472098 |
Remote Similarity | 0.6942 | NPC159815 |
Remote Similarity | 0.6931 | NPC475147 |
Remote Similarity | 0.6927 | NPC473007 |
Remote Similarity | 0.6927 | NPC269449 |
Remote Similarity | 0.6923 | NPC22476 |
Remote Similarity | 0.6919 | NPC472191 |
Remote Similarity | 0.6916 | NPC473458 |
Remote Similarity | 0.6915 | NPC474077 |
Remote Similarity | 0.6915 | NPC65403 |
Remote Similarity | 0.6911 | NPC244554 |
Remote Similarity | 0.6908 | NPC469592 |
Remote Similarity | 0.6908 | NPC471080 |
Remote Similarity | 0.6904 | NPC230313 |
Remote Similarity | 0.6897 | NPC474145 |
Remote Similarity | 0.6897 | NPC475841 |
Remote Similarity | 0.6893 | NPC82541 |
Remote Similarity | 0.6889 | NPC148898 |
Remote Similarity | 0.6888 | NPC79213 |
Remote Similarity | 0.6885 | NPC85651 |
Remote Similarity | 0.6884 | NPC100863 |
Remote Similarity | 0.6878 | NPC285941 |
Remote Similarity | 0.6878 | NPC475133 |
Remote Similarity | 0.6878 | NPC211997 |
Remote Similarity | 0.6872 | NPC312531 |
Remote Similarity | 0.6872 | NPC174629 |
Remote Similarity | 0.6872 | NPC10653 |
Remote Similarity | 0.6872 | NPC318525 |
Remote Similarity | 0.6868 | NPC147091 |
Remote Similarity | 0.6865 | NPC320104 |
Remote Similarity | 0.686 | NPC119722 |
Remote Similarity | 0.6859 | NPC15919 |
Remote Similarity | 0.6857 | NPC77777 |
Remote Similarity | 0.6853 | NPC307963 |
Remote Similarity | 0.6852 | NPC223242 |
Remote Similarity | 0.6847 | NPC14339 |
Remote Similarity | 0.6847 | NPC329708 |
Remote Similarity | 0.6847 | NPC47059 |
Remote Similarity | 0.6847 | NPC118832 |
Remote Similarity | 0.6847 | NPC87714 |
Remote Similarity | 0.6847 | NPC264166 |
Remote Similarity | 0.6847 | NPC274291 |
Remote Similarity | 0.6847 | NPC165349 |
Remote Similarity | 0.6845 | NPC100566 |
Remote Similarity | 0.6845 | NPC252960 |
Remote Similarity | 0.684 | NPC128476 |
Remote Similarity | 0.6832 | NPC473005 |
Remote Similarity | 0.6832 | NPC1464 |
Remote Similarity | 0.6825 | NPC222046 |
Remote Similarity | 0.6825 | NPC134586 |
Remote Similarity | 0.6823 | NPC256288 |
Remote Similarity | 0.6823 | NPC176127 |
Remote Similarity | 0.6822 | NPC231924 |
Remote Similarity | 0.6816 | NPC25897 |
Remote Similarity | 0.6816 | NPC329793 |
Remote Similarity | 0.6811 | NPC471124 |
Remote Similarity | 0.6809 | NPC285622 |
Remote Similarity | 0.6806 | NPC283999 |
Remote Similarity | 0.6804 | NPC33902 |
Remote Similarity | 0.6804 | NPC276674 |
Remote Similarity | 0.68 | NPC265642 |
Remote Similarity | 0.68 | NPC218733 |
Remote Similarity | 0.68 | NPC138615 |
Remote Similarity | 0.68 | NPC132874 |
Remote Similarity | 0.6796 | NPC477160 |
Remote Similarity | 0.6796 | NPC223124 |
Remote Similarity | 0.6789 | NPC139373 |
Remote Similarity | 0.6788 | NPC2933 |
Remote Similarity | 0.6787 | NPC301501 |
Remote Similarity | 0.6786 | NPC473008 |
Remote Similarity | 0.6777 | NPC469594 |
Remote Similarity | 0.6772 | NPC75958 |
Remote Similarity | 0.676 | NPC318086 |
Remote Similarity | 0.676 | NPC475959 |
Remote Similarity | 0.6759 | NPC471513 |
Remote Similarity | 0.6757 | NPC469450 |
Remote Similarity | 0.6755 | NPC57812 |
Remote Similarity | 0.6755 | NPC474324 |
Remote Similarity | 0.6755 | NPC190332 |
Remote Similarity | 0.6755 | NPC181653 |
Remote Similarity | 0.6754 | NPC304675 |
Remote Similarity | 0.6753 | NPC259626 |
Remote Similarity | 0.6751 | NPC92111 |
Remote Similarity | 0.6748 | NPC329329 |
Remote Similarity | 0.6748 | NPC317709 |
Remote Similarity | 0.6745 | NPC219397 |
Remote Similarity | 0.6739 | NPC93653 |
Remote Similarity | 0.6737 | NPC225857 |
Remote Similarity | 0.6727 | NPC476220 |
Remote Similarity | 0.6727 | NPC160113 |
Remote Similarity | 0.6721 | NPC93593 |
Remote Similarity | 0.672 | NPC470069 |
Remote Similarity | 0.672 | NPC52059 |
Remote Similarity | 0.672 | NPC475845 |
Remote Similarity | 0.6719 | NPC237044 |
Remote Similarity | 0.6719 | NPC70092 |
Remote Similarity | 0.6718 | NPC473615 |
Remote Similarity | 0.6716 | NPC207971 |
Remote Similarity | 0.6716 | NPC71124 |
Remote Similarity | 0.6714 | NPC132642 |
Remote Similarity | 0.6714 | NPC189661 |
Remote Similarity | 0.6705 | NPC7018 |
Remote Similarity | 0.6703 | NPC210148 |
Remote Similarity | 0.6703 | NPC233029 |
Remote Similarity | 0.6703 | NPC477080 |
Remote Similarity | 0.6702 | NPC476002 |
Remote Similarity | 0.6701 | NPC474059 |
Remote Similarity | 0.6701 | NPC76748 |
Remote Similarity | 0.67 | NPC251090 |
Remote Similarity | 0.6699 | NPC10732 |
Remote Similarity | 0.6699 | NPC94157 |
Remote Similarity | 0.6697 | NPC291173 |
Remote Similarity | 0.6696 | NPC469452 |
Remote Similarity | 0.6696 | NPC469451 |
Remote Similarity | 0.6685 | NPC310403 |
Remote Similarity | 0.6685 | NPC148468 |
Remote Similarity | 0.6685 | NPC274026 |
Remote Similarity | 0.6685 | NPC97380 |
Remote Similarity | 0.6685 | NPC472100 |
Remote Similarity | 0.6685 | NPC243673 |
Remote Similarity | 0.6685 | NPC130926 |
Remote Similarity | 0.6685 | NPC223125 |
Remote Similarity | 0.6685 | NPC63210 |
Remote Similarity | 0.6685 | NPC263709 |
Remote Similarity | 0.6684 | NPC9867 |
Remote Similarity | 0.6684 | NPC116096 |
Remote Similarity | 0.6684 | NPC229484 |
Remote Similarity | 0.6684 | NPC474708 |
Remote Similarity | 0.6684 | NPC190461 |
Remote Similarity | 0.6684 | NPC474325 |
Remote Similarity | 0.6684 | NPC233650 |
Remote Similarity | 0.6683 | NPC268077 |
Remote Similarity | 0.6667 | NPC203628 |
Molecular Weight   | 486.36 |
ALogP   | -0.6731 |
MLogP   | 3.77 |
XLogP   | 5.454 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 17 |
TPSA   | 60.77 |
RO5 Violation   | 2 |