Drug ID:   | NPD7190 |
Drug Name:   | |
Molecular Formula:   | C29H29N3O2 |
Canonical SMILES:   | N#Cc1ccc2c(c1)[C@H]1CN(C[C@@H]1CO2)CCCCNC(=O)c1ccc(cc1)c1ccccc1 |
Standard InCHI:   | InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1 |
Standard InCHIKey:   | QQJHRQZZCNYDMX-VPUSJEBWSA-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 | 0.7647 | NPC283207 |
Intermediate Similarity | 0.7609 | NPC99723 |
Intermediate Similarity | 0.7607 | NPC266425 |
Intermediate Similarity | 0.7219 | NPC222524 |
Intermediate Similarity | 0.7181 | NPC121400 |
Intermediate Similarity | 0.7179 | NPC477258 |
Intermediate Similarity | 0.7167 | NPC79328 |
Intermediate Similarity | 0.7158 | NPC471651 |
Intermediate Similarity | 0.7152 | NPC283079 |
Intermediate Similarity | 0.7135 | NPC169387 |
Intermediate Similarity | 0.7135 | NPC477259 |
Intermediate Similarity | 0.7127 | NPC7393 |
Intermediate Similarity | 0.712 | NPC116007 |
Intermediate Similarity | 0.7111 | NPC476443 |
Intermediate Similarity | 0.7111 | NPC133817 |
Intermediate Similarity | 0.7076 | NPC160747 |
Intermediate Similarity | 0.7068 | NPC473007 |
Intermediate Similarity | 0.7062 | NPC219162 |
Intermediate Similarity | 0.7053 | NPC38964 |
Intermediate Similarity | 0.7049 | NPC153631 |
Intermediate Similarity | 0.7043 | NPC241055 |
Intermediate Similarity | 0.7031 | NPC83511 |
Intermediate Similarity | 0.7027 | NPC195392 |
Intermediate Similarity | 0.7017 | NPC126519 |
Intermediate Similarity | 0.7017 | NPC29647 |
Intermediate Similarity | 0.7017 | NPC170503 |
Intermediate Similarity | 0.7017 | NPC203784 |
Intermediate Similarity | 0.701 | NPC166979 |
Intermediate Similarity | 0.7 | NPC327005 |
Intermediate Similarity | 0.7 | NPC471649 |
Remote Similarity | 0.6986 | NPC82056 |
Remote Similarity | 0.6983 | NPC119669 |
Remote Similarity | 0.6976 | NPC197125 |
Remote Similarity | 0.6973 | NPC209377 |
Remote Similarity | 0.6968 | NPC227683 |
Remote Similarity | 0.6968 | NPC67978 |
Remote Similarity | 0.6968 | NPC303581 |
Remote Similarity | 0.6961 | NPC244112 |
Remote Similarity | 0.6959 | NPC329790 |
Remote Similarity | 0.6949 | NPC95075 |
Remote Similarity | 0.6949 | NPC253883 |
Remote Similarity | 0.6949 | NPC90844 |
Remote Similarity | 0.6935 | NPC304659 |
Remote Similarity | 0.6935 | NPC86144 |
Remote Similarity | 0.6935 | NPC223077 |
Remote Similarity | 0.6935 | NPC56887 |
Remote Similarity | 0.6935 | NPC100863 |
Remote Similarity | 0.6935 | NPC193853 |
Remote Similarity | 0.6923 | NPC473008 |
Remote Similarity | 0.6923 | NPC208890 |
Remote Similarity | 0.6919 | NPC189470 |
Remote Similarity | 0.691 | NPC130941 |
Remote Similarity | 0.69 | NPC5374 |
Remote Similarity | 0.6898 | NPC284842 |
Remote Similarity | 0.6895 | NPC308267 |
Remote Similarity | 0.6891 | NPC235194 |
Remote Similarity | 0.6884 | NPC24228 |
Remote Similarity | 0.6882 | NPC168409 |
Remote Similarity | 0.6878 | NPC100573 |
Remote Similarity | 0.6878 | NPC207873 |
Remote Similarity | 0.6875 | NPC27887 |
Remote Similarity | 0.6872 | NPC124626 |
Remote Similarity | 0.6869 | NPC230313 |
Remote Similarity | 0.6868 | NPC123323 |
Remote Similarity | 0.686 | NPC106606 |
Remote Similarity | 0.6845 | NPC46990 |
Remote Similarity | 0.6829 | NPC222561 |
Remote Similarity | 0.6829 | NPC308943 |
Remote Similarity | 0.6828 | NPC233650 |
Remote Similarity | 0.6828 | NPC475393 |
Remote Similarity | 0.6813 | NPC470708 |
Remote Similarity | 0.68 | NPC281629 |
Remote Similarity | 0.68 | NPC470925 |
Remote Similarity | 0.6798 | NPC290038 |
Remote Similarity | 0.6796 | NPC81733 |
Remote Similarity | 0.6796 | NPC326316 |
Remote Similarity | 0.6791 | NPC39103 |
Remote Similarity | 0.6791 | NPC134858 |
Remote Similarity | 0.6791 | NPC2770 |
Remote Similarity | 0.6788 | NPC220961 |
Remote Similarity | 0.6786 | NPC428300 |
Remote Similarity | 0.6784 | NPC132308 |
Remote Similarity | 0.6784 | NPC469815 |
Remote Similarity | 0.6784 | NPC469816 |
Remote Similarity | 0.6784 | NPC243626 |
Remote Similarity | 0.6778 | NPC92541 |
Remote Similarity | 0.6774 | NPC60186 |
Remote Similarity | 0.6766 | NPC71124 |
Remote Similarity | 0.6762 | NPC55470 |
Remote Similarity | 0.6758 | NPC26601 |
Remote Similarity | 0.6757 | NPC221864 |
Remote Similarity | 0.6755 | NPC35627 |
Remote Similarity | 0.6755 | NPC81247 |
Remote Similarity | 0.6755 | NPC476573 |
Remote Similarity | 0.6751 | NPC469437 |
Remote Similarity | 0.6751 | NPC474059 |
Remote Similarity | 0.6751 | NPC237579 |
Remote Similarity | 0.675 | NPC308709 |
Remote Similarity | 0.675 | NPC125924 |
Remote Similarity | 0.6744 | NPC473360 |
Remote Similarity | 0.6743 | NPC233707 |
Remote Similarity | 0.6737 | NPC6152 |
Remote Similarity | 0.6737 | NPC152212 |
Remote Similarity | 0.6735 | NPC214629 |
Remote Similarity | 0.6734 | NPC471825 |
Remote Similarity | 0.6732 | NPC268077 |
Remote Similarity | 0.6726 | NPC218323 |
Remote Similarity | 0.6724 | NPC208170 |
Remote Similarity | 0.6724 | NPC216149 |
Remote Similarity | 0.6722 | NPC214239 |
Remote Similarity | 0.6722 | NPC470019 |
Remote Similarity | 0.672 | NPC266753 |
Remote Similarity | 0.672 | NPC230956 |
Remote Similarity | 0.672 | NPC119649 |
Remote Similarity | 0.672 | NPC235143 |
Remote Similarity | 0.672 | NPC232924 |
Remote Similarity | 0.672 | NPC150879 |
Remote Similarity | 0.672 | NPC271388 |
Remote Similarity | 0.672 | NPC306902 |
Remote Similarity | 0.672 | NPC205255 |
Remote Similarity | 0.672 | NPC135006 |
Remote Similarity | 0.672 | NPC477559 |
Remote Similarity | 0.672 | NPC160298 |
Remote Similarity | 0.672 | NPC210140 |
Remote Similarity | 0.6705 | NPC324117 |
Remote Similarity | 0.6705 | NPC209858 |
Remote Similarity | 0.6705 | NPC196708 |
Remote Similarity | 0.6705 | NPC323204 |
Remote Similarity | 0.6704 | NPC308006 |
Remote Similarity | 0.6702 | NPC129578 |
Remote Similarity | 0.6701 | NPC471650 |
Remote Similarity | 0.6701 | NPC243454 |
Remote Similarity | 0.6701 | NPC475479 |
Remote Similarity | 0.6701 | NPC267408 |
Remote Similarity | 0.67 | NPC469689 |
Remote Similarity | 0.67 | NPC471031 |
Remote Similarity | 0.6699 | NPC477161 |
Remote Similarity | 0.6686 | NPC186647 |
Remote Similarity | 0.6686 | NPC183103 |
Remote Similarity | 0.6685 | NPC76079 |
Remote Similarity | 0.6684 | NPC86469 |
Remote Similarity | 0.6684 | NPC35680 |
Remote Similarity | 0.6684 | NPC79402 |
Remote Similarity | 0.6684 | NPC471396 |
Remote Similarity | 0.6684 | NPC80759 |
Remote Similarity | 0.6684 | NPC241704 |
Remote Similarity | 0.6684 | NPC469479 |
Remote Similarity | 0.6683 | NPC475597 |
Remote Similarity | 0.6683 | NPC473004 |
Remote Similarity | 0.6683 | NPC473716 |
Remote Similarity | 0.6683 | NPC193906 |
Remote Similarity | 0.6683 | NPC207971 |
Remote Similarity | 0.6683 | NPC23080 |
Remote Similarity | 0.6667 | NPC257266 |
Remote Similarity | 0.6667 | NPC115906 |
Remote Similarity | 0.6667 | NPC230276 |
Remote Similarity | 0.6667 | NPC114124 |
Remote Similarity | 0.6667 | NPC473196 |
Remote Similarity | 0.6667 | NPC239584 |
Remote Similarity | 0.6667 | NPC144863 |
Remote Similarity | 0.6667 | NPC470858 |
Remote Similarity | 0.6667 | NPC307682 |
Remote Similarity | 0.665 | NPC241263 |
Remote Similarity | 0.6649 | NPC309692 |
Remote Similarity | 0.6649 | NPC186063 |
Remote Similarity | 0.6648 | NPC471646 |
Remote Similarity | 0.6648 | NPC95526 |
Remote Similarity | 0.6648 | NPC471647 |
Remote Similarity | 0.6648 | NPC145304 |
Remote Similarity | 0.6648 | NPC189908 |
Remote Similarity | 0.6647 | NPC470406 |
Remote Similarity | 0.6635 | NPC257728 |
Remote Similarity | 0.6633 | NPC102760 |
Remote Similarity | 0.6633 | NPC275132 |
Remote Similarity | 0.6633 | NPC281581 |
Remote Similarity | 0.6632 | NPC204947 |
Remote Similarity | 0.6632 | NPC477558 |
Remote Similarity | 0.663 | NPC477564 |
Remote Similarity | 0.663 | NPC2295 |
Remote Similarity | 0.663 | NPC7467 |
Remote Similarity | 0.6629 | NPC471316 |
Remote Similarity | 0.6628 | NPC279596 |
Remote Similarity | 0.6618 | NPC67904 |
Remote Similarity | 0.6618 | NPC126211 |
Remote Similarity | 0.6617 | NPC256124 |
Remote Similarity | 0.6615 | NPC119068 |
Remote Similarity | 0.6615 | NPC40496 |
Remote Similarity | 0.6615 | NPC32154 |
Remote Similarity | 0.6614 | NPC469505 |
Remote Similarity | 0.6614 | NPC231198 |
Remote Similarity | 0.6614 | NPC225774 |
Remote Similarity | 0.6613 | NPC476572 |
Remote Similarity | 0.6612 | NPC472298 |
Remote Similarity | 0.6611 | NPC296085 |
Remote Similarity | 0.6608 | NPC120251 |
Remote Similarity | 0.6606 | NPC246214 |
Remote Similarity | 0.6604 | NPC298449 |
Remote Similarity | 0.6603 | NPC153365 |
Remote Similarity | 0.6602 | NPC41216 |
Remote Similarity | 0.6601 | NPC234933 |
Molecular Weight   | 451.23 |
ALogP   | -1.8712 |
MLogP   | 4.1 |
XLogP   | 7.478 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 65.36 |
RO5 Violation   | 1 |