Drug ID:   | NPD3570 |
Drug Name:   | Bms-690514 |
Molecular Formula:   | C19H24N6O2 |
Canonical SMILES:   | COc1cccc(c1)N=c1nc[nH]n2c1c(cc2)CN1CC[C@H]([C@@H](C1)O)N |
Standard InCHI:   | InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1 |
Standard InCHIKey:   | CSGQVNMSRKWUSH-IAGOWNOFSA-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 |
---|---|---|
Intermediate Similarity | 0.7653 | NPC469592 |
Intermediate Similarity | 0.7653 | NPC471080 |
Intermediate Similarity | 0.763 | NPC469589 |
Intermediate Similarity | 0.7524 | NPC285558 |
Intermediate Similarity | 0.7512 | NPC469594 |
Intermediate Similarity | 0.75 | NPC315957 |
Intermediate Similarity | 0.7418 | NPC475910 |
Intermediate Similarity | 0.7416 | NPC121772 |
Intermediate Similarity | 0.74 | NPC161887 |
Intermediate Similarity | 0.74 | NPC219963 |
Intermediate Similarity | 0.7397 | NPC213530 |
Intermediate Similarity | 0.7397 | NPC193267 |
Intermediate Similarity | 0.7391 | NPC251090 |
Intermediate Similarity | 0.7389 | NPC180504 |
Intermediate Similarity | 0.7383 | NPC174672 |
Intermediate Similarity | 0.7381 | NPC232727 |
Intermediate Similarity | 0.7358 | NPC165349 |
Intermediate Similarity | 0.7358 | NPC329708 |
Intermediate Similarity | 0.7358 | NPC264166 |
Intermediate Similarity | 0.7358 | NPC274291 |
Intermediate Similarity | 0.7358 | NPC47059 |
Intermediate Similarity | 0.7358 | NPC118832 |
Intermediate Similarity | 0.7336 | NPC476465 |
Intermediate Similarity | 0.7333 | NPC19872 |
Intermediate Similarity | 0.733 | NPC310118 |
Intermediate Similarity | 0.7324 | NPC472111 |
Intermediate Similarity | 0.7321 | NPC110151 |
Intermediate Similarity | 0.7308 | NPC13880 |
Intermediate Similarity | 0.7302 | NPC174758 |
Intermediate Similarity | 0.7295 | NPC307963 |
Intermediate Similarity | 0.7289 | NPC314954 |
Intermediate Similarity | 0.7273 | NPC267928 |
Intermediate Similarity | 0.7269 | NPC123976 |
Intermediate Similarity | 0.7269 | NPC167860 |
Intermediate Similarity | 0.7256 | NPC287208 |
Intermediate Similarity | 0.7248 | NPC162530 |
Intermediate Similarity | 0.7228 | NPC266551 |
Intermediate Similarity | 0.7225 | NPC242209 |
Intermediate Similarity | 0.7225 | NPC194967 |
Intermediate Similarity | 0.7202 | NPC26679 |
Intermediate Similarity | 0.7198 | NPC92111 |
Intermediate Similarity | 0.7195 | NPC173080 |
Intermediate Similarity | 0.7189 | NPC5145 |
Intermediate Similarity | 0.7175 | NPC60621 |
Intermediate Similarity | 0.717 | NPC329747 |
Intermediate Similarity | 0.717 | NPC176538 |
Intermediate Similarity | 0.715 | NPC76748 |
Intermediate Similarity | 0.7136 | NPC121658 |
Intermediate Similarity | 0.7136 | NPC14651 |
Intermediate Similarity | 0.7129 | NPC84853 |
Intermediate Similarity | 0.7123 | NPC316981 |
Intermediate Similarity | 0.7118 | NPC469554 |
Intermediate Similarity | 0.7117 | NPC303658 |
Intermediate Similarity | 0.711 | NPC11464 |
Intermediate Similarity | 0.7104 | NPC274982 |
Intermediate Similarity | 0.7104 | NPC170114 |
Intermediate Similarity | 0.7104 | NPC288349 |
Intermediate Similarity | 0.7104 | NPC8022 |
Intermediate Similarity | 0.7104 | NPC470799 |
Intermediate Similarity | 0.7101 | NPC296527 |
Intermediate Similarity | 0.7097 | NPC82548 |
Intermediate Similarity | 0.7092 | NPC177404 |
Intermediate Similarity | 0.7085 | NPC476518 |
Intermediate Similarity | 0.7074 | NPC160666 |
Intermediate Similarity | 0.7073 | NPC84478 |
Intermediate Similarity | 0.707 | NPC476138 |
Intermediate Similarity | 0.707 | NPC245816 |
Intermediate Similarity | 0.7064 | NPC185782 |
Intermediate Similarity | 0.7059 | NPC470549 |
Intermediate Similarity | 0.7053 | NPC46580 |
Intermediate Similarity | 0.7048 | NPC226202 |
Intermediate Similarity | 0.7037 | NPC475070 |
Intermediate Similarity | 0.7037 | NPC470500 |
Intermediate Similarity | 0.7027 | NPC152768 |
Intermediate Similarity | 0.7027 | NPC148183 |
Intermediate Similarity | 0.7019 | NPC110741 |
Remote Similarity | 0.6996 | NPC473513 |
Remote Similarity | 0.6995 | NPC96890 |
Remote Similarity | 0.6991 | NPC475774 |
Remote Similarity | 0.6991 | NPC200836 |
Remote Similarity | 0.6979 | NPC99891 |
Remote Similarity | 0.6978 | NPC128115 |
Remote Similarity | 0.6976 | NPC118776 |
Remote Similarity | 0.697 | NPC101543 |
Remote Similarity | 0.6968 | NPC264176 |
Remote Similarity | 0.6967 | NPC106937 |
Remote Similarity | 0.6966 | NPC470784 |
Remote Similarity | 0.6963 | NPC187558 |
Remote Similarity | 0.6957 | NPC20249 |
Remote Similarity | 0.6954 | NPC322976 |
Remote Similarity | 0.6954 | NPC63338 |
Remote Similarity | 0.6954 | NPC324203 |
Remote Similarity | 0.6944 | NPC295898 |
Remote Similarity | 0.6937 | NPC266931 |
Remote Similarity | 0.6935 | NPC471178 |
Remote Similarity | 0.6933 | NPC17565 |
Remote Similarity | 0.6931 | NPC111624 |
Remote Similarity | 0.693 | NPC329793 |
Remote Similarity | 0.693 | NPC249040 |
Remote Similarity | 0.6923 | NPC208284 |
Remote Similarity | 0.6923 | NPC184680 |
Remote Similarity | 0.6919 | NPC59779 |
Remote Similarity | 0.6919 | NPC133140 |
Remote Similarity | 0.6919 | NPC124542 |
Remote Similarity | 0.6919 | NPC195268 |
Remote Similarity | 0.6919 | NPC471177 |
Remote Similarity | 0.6913 | NPC66777 |
Remote Similarity | 0.6913 | NPC471762 |
Remote Similarity | 0.6912 | NPC53144 |
Remote Similarity | 0.6894 | NPC30540 |
Remote Similarity | 0.6894 | NPC470785 |
Remote Similarity | 0.6892 | NPC202605 |
Remote Similarity | 0.6892 | NPC112206 |
Remote Similarity | 0.6886 | NPC65277 |
Remote Similarity | 0.6884 | NPC263439 |
Remote Similarity | 0.6881 | NPC476581 |
Remote Similarity | 0.6881 | NPC16452 |
Remote Similarity | 0.6881 | NPC36229 |
Remote Similarity | 0.688 | NPC295228 |
Remote Similarity | 0.6869 | NPC285635 |
Remote Similarity | 0.6867 | NPC141053 |
Remote Similarity | 0.6864 | NPC18348 |
Remote Similarity | 0.6861 | NPC478074 |
Remote Similarity | 0.686 | NPC176127 |
Remote Similarity | 0.6856 | NPC21638 |
Remote Similarity | 0.6852 | NPC477019 |
Remote Similarity | 0.6849 | NPC476106 |
Remote Similarity | 0.6844 | NPC305984 |
Remote Similarity | 0.6842 | NPC171171 |
Remote Similarity | 0.684 | NPC194740 |
Remote Similarity | 0.684 | NPC324149 |
Remote Similarity | 0.6837 | NPC239954 |
Remote Similarity | 0.6835 | NPC223427 |
Remote Similarity | 0.6829 | NPC283152 |
Remote Similarity | 0.6828 | NPC472099 |
Remote Similarity | 0.6826 | NPC319232 |
Remote Similarity | 0.6826 | NPC24370 |
Remote Similarity | 0.6822 | NPC474183 |
Remote Similarity | 0.682 | NPC472434 |
Remote Similarity | 0.6816 | NPC296482 |
Remote Similarity | 0.6816 | NPC202768 |
Remote Similarity | 0.6816 | NPC53069 |
Remote Similarity | 0.6812 | NPC122436 |
Remote Similarity | 0.6808 | NPC198673 |
Remote Similarity | 0.6808 | NPC289786 |
Remote Similarity | 0.6806 | NPC476578 |
Remote Similarity | 0.6806 | NPC4071 |
Remote Similarity | 0.6806 | NPC18487 |
Remote Similarity | 0.6806 | NPC476582 |
Remote Similarity | 0.6806 | NPC287437 |
Remote Similarity | 0.68 | NPC476446 |
Remote Similarity | 0.68 | NPC78375 |
Remote Similarity | 0.68 | NPC469813 |
Remote Similarity | 0.6795 | NPC473105 |
Remote Similarity | 0.6794 | NPC15102 |
Remote Similarity | 0.6794 | NPC314002 |
Remote Similarity | 0.6791 | NPC243834 |
Remote Similarity | 0.6791 | NPC70956 |
Remote Similarity | 0.6786 | NPC26872 |
Remote Similarity | 0.6786 | NPC476287 |
Remote Similarity | 0.6784 | NPC313804 |
Remote Similarity | 0.6784 | NPC315804 |
Remote Similarity | 0.6784 | NPC25899 |
Remote Similarity | 0.6782 | NPC1527 |
Remote Similarity | 0.6781 | NPC260434 |
Remote Similarity | 0.678 | NPC150048 |
Remote Similarity | 0.678 | NPC203754 |
Remote Similarity | 0.6777 | NPC26543 |
Remote Similarity | 0.6771 | NPC242923 |
Remote Similarity | 0.6769 | NPC280272 |
Remote Similarity | 0.6768 | NPC26850 |
Remote Similarity | 0.6761 | NPC99666 |
Remote Similarity | 0.6759 | NPC168911 |
Remote Similarity | 0.6754 | NPC132642 |
Remote Similarity | 0.6751 | NPC101350 |
Remote Similarity | 0.6751 | NPC63562 |
Remote Similarity | 0.6746 | NPC204717 |
Remote Similarity | 0.6746 | NPC284559 |
Remote Similarity | 0.6746 | NPC62069 |
Remote Similarity | 0.6746 | NPC284678 |
Remote Similarity | 0.6745 | NPC95783 |
Remote Similarity | 0.6745 | NPC134079 |
Remote Similarity | 0.6743 | NPC31930 |
Remote Similarity | 0.6742 | NPC313189 |
Remote Similarity | 0.6742 | NPC316403 |
Remote Similarity | 0.6741 | NPC128084 |
Remote Similarity | 0.6741 | NPC472098 |
Remote Similarity | 0.674 | NPC473041 |
Remote Similarity | 0.6737 | NPC477549 |
Remote Similarity | 0.673 | NPC74382 |
Remote Similarity | 0.673 | NPC206251 |
Remote Similarity | 0.6729 | NPC79293 |
Remote Similarity | 0.6729 | NPC279401 |
Remote Similarity | 0.6728 | NPC476167 |
Remote Similarity | 0.6726 | NPC477110 |
Remote Similarity | 0.6726 | NPC85273 |
Remote Similarity | 0.6726 | NPC471304 |
Remote Similarity | 0.6724 | NPC244536 |
Remote Similarity | 0.6724 | NPC473185 |
Remote Similarity | 0.6724 | NPC157931 |
Molecular Weight   | 368.20 |
ALogP   | -2.7466 |
MLogP   | 2.67 |
XLogP   | 1.093 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 7 |
TPSA   | 100.4 |
RO5 Violation   | 0 |