Drug ID:   | NPD7474 |
Drug Name:   | BAY-60-5521 |
Molecular Formula:   | C30H37F4NO |
Canonical SMILES:   | F[C@H](c1c(nc2c(c1C1CCCCC1)[C@@H](O)CC(C2)(C)C)C1CCCC1)c1ccc(cc1)C(F)(F)F |
Standard InCHI:   | InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1 |
Standard InCHIKey:   | BHKIPHICFOJGLD-HOFKKMOUSA-N |
Max Developmental Stage:   | Suspended |
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 | 0.7543 | NPC158129 |
Intermediate Similarity | 0.75 | NPC19679 |
Intermediate Similarity | 0.7486 | NPC198339 |
Intermediate Similarity | 0.7471 | NPC98187 |
Intermediate Similarity | 0.7433 | NPC205403 |
Intermediate Similarity | 0.7401 | NPC97525 |
Intermediate Similarity | 0.7365 | NPC161292 |
Intermediate Similarity | 0.7356 | NPC159319 |
Intermediate Similarity | 0.7349 | NPC471598 |
Intermediate Similarity | 0.733 | NPC154293 |
Intermediate Similarity | 0.7322 | NPC476319 |
Intermediate Similarity | 0.7303 | NPC471294 |
Intermediate Similarity | 0.7299 | NPC315214 |
Intermediate Similarity | 0.7299 | NPC47298 |
Intermediate Similarity | 0.7288 | NPC126481 |
Intermediate Similarity | 0.7278 | NPC326575 |
Intermediate Similarity | 0.7273 | NPC280964 |
Intermediate Similarity | 0.7273 | NPC114335 |
Intermediate Similarity | 0.7273 | NPC141915 |
Intermediate Similarity | 0.7258 | NPC3715 |
Intermediate Similarity | 0.7257 | NPC32028 |
Intermediate Similarity | 0.7254 | NPC477135 |
Intermediate Similarity | 0.7222 | NPC203754 |
Intermediate Similarity | 0.7222 | NPC134586 |
Intermediate Similarity | 0.7222 | NPC150048 |
Intermediate Similarity | 0.7211 | NPC474188 |
Intermediate Similarity | 0.7207 | NPC259545 |
Intermediate Similarity | 0.7193 | NPC153769 |
Intermediate Similarity | 0.7182 | NPC211997 |
Intermediate Similarity | 0.7174 | NPC165201 |
Intermediate Similarity | 0.7169 | NPC245657 |
Intermediate Similarity | 0.7166 | NPC206967 |
Intermediate Similarity | 0.7158 | NPC231342 |
Intermediate Similarity | 0.7151 | NPC119700 |
Intermediate Similarity | 0.7143 | NPC472443 |
Intermediate Similarity | 0.7143 | NPC133261 |
Intermediate Similarity | 0.7143 | NPC232340 |
Intermediate Similarity | 0.7127 | NPC24594 |
Intermediate Similarity | 0.7127 | NPC472122 |
Intermediate Similarity | 0.712 | NPC472444 |
Intermediate Similarity | 0.7112 | NPC34271 |
Intermediate Similarity | 0.7108 | NPC280853 |
Intermediate Similarity | 0.7104 | NPC300688 |
Intermediate Similarity | 0.7083 | NPC102008 |
Intermediate Similarity | 0.7074 | NPC95783 |
Intermediate Similarity | 0.7074 | NPC106833 |
Intermediate Similarity | 0.7074 | NPC469497 |
Intermediate Similarity | 0.7072 | NPC189812 |
Intermediate Similarity | 0.7072 | NPC472586 |
Intermediate Similarity | 0.7072 | NPC329688 |
Intermediate Similarity | 0.7066 | NPC285016 |
Intermediate Similarity | 0.7065 | NPC314394 |
Intermediate Similarity | 0.7065 | NPC302191 |
Intermediate Similarity | 0.7063 | NPC278451 |
Intermediate Similarity | 0.7056 | NPC126492 |
Intermediate Similarity | 0.7049 | NPC6093 |
Intermediate Similarity | 0.7048 | NPC471594 |
Intermediate Similarity | 0.7048 | NPC471596 |
Intermediate Similarity | 0.7041 | NPC164374 |
Intermediate Similarity | 0.7041 | NPC137929 |
Intermediate Similarity | 0.7027 | NPC133306 |
Intermediate Similarity | 0.7024 | NPC60553 |
Intermediate Similarity | 0.7021 | NPC128751 |
Intermediate Similarity | 0.7017 | NPC34508 |
Intermediate Similarity | 0.7017 | NPC472123 |
Intermediate Similarity | 0.7011 | NPC187827 |
Intermediate Similarity | 0.7011 | NPC478032 |
Intermediate Similarity | 0.7011 | NPC472105 |
Intermediate Similarity | 0.701 | NPC249040 |
Remote Similarity | 0.6995 | NPC473747 |
Remote Similarity | 0.6989 | NPC190007 |
Remote Similarity | 0.6989 | NPC84508 |
Remote Similarity | 0.6977 | NPC288445 |
Remote Similarity | 0.6952 | NPC94943 |
Remote Similarity | 0.695 | NPC475422 |
Remote Similarity | 0.6944 | NPC317430 |
Remote Similarity | 0.694 | NPC56618 |
Remote Similarity | 0.6935 | NPC472110 |
Remote Similarity | 0.6935 | NPC61637 |
Remote Similarity | 0.6935 | NPC470931 |
Remote Similarity | 0.6935 | NPC472108 |
Remote Similarity | 0.6935 | NPC87755 |
Remote Similarity | 0.6935 | NPC139291 |
Remote Similarity | 0.6935 | NPC472109 |
Remote Similarity | 0.6927 | NPC470508 |
Remote Similarity | 0.6923 | NPC474409 |
Remote Similarity | 0.6923 | NPC313791 |
Remote Similarity | 0.6908 | NPC469312 |
Remote Similarity | 0.6908 | NPC41318 |
Remote Similarity | 0.6902 | NPC293472 |
Remote Similarity | 0.6902 | NPC151939 |
Remote Similarity | 0.6902 | NPC283152 |
Remote Similarity | 0.6898 | NPC320394 |
Remote Similarity | 0.6897 | NPC473650 |
Remote Similarity | 0.6897 | NPC160527 |
Remote Similarity | 0.6872 | NPC32200 |
Remote Similarity | 0.6872 | NPC476175 |
Remote Similarity | 0.6869 | NPC314648 |
Remote Similarity | 0.6865 | NPC270009 |
Remote Similarity | 0.6854 | NPC81229 |
Remote Similarity | 0.6854 | NPC255229 |
Remote Similarity | 0.6851 | NPC44161 |
Remote Similarity | 0.6845 | NPC212535 |
Remote Similarity | 0.6842 | NPC246700 |
Remote Similarity | 0.6839 | NPC181502 |
Remote Similarity | 0.6839 | NPC85066 |
Remote Similarity | 0.6837 | NPC475151 |
Remote Similarity | 0.6837 | NPC11017 |
Remote Similarity | 0.6836 | NPC26850 |
Remote Similarity | 0.6836 | NPC129721 |
Remote Similarity | 0.6834 | NPC187456 |
Remote Similarity | 0.6834 | NPC472111 |
Remote Similarity | 0.6832 | NPC250129 |
Remote Similarity | 0.6828 | NPC15840 |
Remote Similarity | 0.6818 | NPC207726 |
Remote Similarity | 0.6798 | NPC67056 |
Remote Similarity | 0.6791 | NPC192270 |
Remote Similarity | 0.6782 | NPC475165 |
Remote Similarity | 0.678 | NPC285469 |
Remote Similarity | 0.678 | NPC141353 |
Remote Similarity | 0.6778 | NPC476118 |
Remote Similarity | 0.6774 | NPC88363 |
Remote Similarity | 0.6774 | NPC72980 |
Remote Similarity | 0.6771 | NPC469390 |
Remote Similarity | 0.6769 | NPC153042 |
Remote Similarity | 0.6766 | NPC470280 |
Remote Similarity | 0.6761 | NPC26872 |
Remote Similarity | 0.6758 | NPC201700 |
Remote Similarity | 0.6754 | NPC183805 |
Remote Similarity | 0.675 | NPC476106 |
Remote Similarity | 0.674 | NPC471178 |
Remote Similarity | 0.6737 | NPC314573 |
Remote Similarity | 0.6733 | NPC469589 |
Remote Similarity | 0.672 | NPC207851 |
Remote Similarity | 0.672 | NPC62069 |
Remote Similarity | 0.672 | NPC472294 |
Remote Similarity | 0.6718 | NPC472193 |
Remote Similarity | 0.6717 | NPC267423 |
Remote Similarity | 0.6716 | NPC314297 |
Remote Similarity | 0.6716 | NPC315545 |
Remote Similarity | 0.6702 | NPC473177 |
Remote Similarity | 0.6701 | NPC279401 |
Remote Similarity | 0.6701 | NPC79293 |
Remote Similarity | 0.67 | NPC234999 |
Remote Similarity | 0.6698 | NPC470126 |
Remote Similarity | 0.6698 | NPC183426 |
Remote Similarity | 0.6687 | NPC256893 |
Remote Similarity | 0.6686 | NPC470394 |
Remote Similarity | 0.6686 | NPC470403 |
Remote Similarity | 0.6686 | NPC470404 |
Remote Similarity | 0.6685 | NPC477156 |
Remote Similarity | 0.6685 | NPC102423 |
Remote Similarity | 0.6685 | NPC477157 |
Remote Similarity | 0.6684 | NPC62510 |
Remote Similarity | 0.6684 | NPC70956 |
Remote Similarity | 0.6684 | NPC472168 |
Remote Similarity | 0.6684 | NPC473189 |
Remote Similarity | 0.6684 | NPC243834 |
Remote Similarity | 0.6683 | NPC475476 |
Remote Similarity | 0.6683 | NPC242446 |
Remote Similarity | 0.6683 | NPC123019 |
Remote Similarity | 0.6667 | NPC313796 |
Remote Similarity | 0.6667 | NPC315638 |
Remote Similarity | 0.6667 | NPC288943 |
Remote Similarity | 0.6667 | NPC314855 |
Remote Similarity | 0.6667 | NPC253580 |
Remote Similarity | 0.6667 | NPC313345 |
Remote Similarity | 0.6667 | NPC84347 |
Remote Similarity | 0.6651 | NPC112547 |
Remote Similarity | 0.6649 | NPC90415 |
Remote Similarity | 0.6649 | NPC191310 |
Remote Similarity | 0.663 | NPC469915 |
Remote Similarity | 0.663 | NPC16667 |
Remote Similarity | 0.663 | NPC59779 |
Remote Similarity | 0.663 | NPC280548 |
Remote Similarity | 0.663 | NPC471177 |
Remote Similarity | 0.663 | NPC124542 |
Remote Similarity | 0.6629 | NPC470507 |
Remote Similarity | 0.662 | NPC228377 |
Remote Similarity | 0.662 | NPC477787 |
Remote Similarity | 0.662 | NPC122968 |
Remote Similarity | 0.662 | NPC328186 |
Remote Similarity | 0.6618 | NPC314834 |
Remote Similarity | 0.6618 | NPC5145 |
Remote Similarity | 0.6615 | NPC45850 |
Remote Similarity | 0.6615 | NPC472323 |
Remote Similarity | 0.6615 | NPC206186 |
Remote Similarity | 0.6615 | NPC66083 |
Remote Similarity | 0.6613 | NPC312872 |
Remote Similarity | 0.6609 | NPC470395 |
Remote Similarity | 0.6602 | NPC478074 |
Remote Similarity | 0.6601 | NPC475910 |
Remote Similarity | 0.66 | NPC328318 |
Remote Similarity | 0.66 | NPC328596 |
Remote Similarity | 0.6593 | NPC473057 |
Remote Similarity | 0.6589 | NPC475644 |
Remote Similarity | 0.6589 | NPC471977 |
Remote Similarity | 0.6589 | NPC470486 |
Remote Similarity | 0.6589 | NPC471190 |
Remote Similarity | 0.6587 | NPC314552 |
TTD   | DIB009662 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 503.28 |
ALogP   | 1.2847 |
MLogP   | 4.1 |
XLogP   | 10.766 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 12 |
TPSA   | 33.12 |
RO5 Violation   | 1 |