Drug ID:   | NPD5429 |
Drug Name:   | WY-50295-tromethamine |
Molecular Formula:   | C23H19NO3 |
Canonical SMILES:   | OC(=O)[C@H](c1ccc2c(c1)ccc(c2)OCc1ccc2c(n1)cccc2)C |
Standard InCHI:   | InChI=1S/C23H19NO3/c1-15(23(25)26)17-6-7-19-13-21(11-9-18(19)12-17)27-14-20-10-8-16-4-2-3-5-22(16)24-20/h2-13,15H,14H2,1H3,(H,25,26)/t15-/m0/s1 |
Standard InCHIKey:   | QWFAMXAVDCZEBZ-HNNXBMFYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.8103 | NPC114335 |
Intermediate Similarity | 0.8103 | NPC280964 |
Intermediate Similarity | 0.8103 | NPC141915 |
Intermediate Similarity | 0.802 | NPC164374 |
Intermediate Similarity | 0.802 | NPC137929 |
Intermediate Similarity | 0.8 | NPC470020 |
Intermediate Similarity | 0.7937 | NPC312872 |
Intermediate Similarity | 0.7917 | NPC474688 |
Intermediate Similarity | 0.7902 | NPC470931 |
Intermediate Similarity | 0.7879 | NPC230403 |
Intermediate Similarity | 0.7873 | NPC475844 |
Intermediate Similarity | 0.784 | NPC144452 |
Intermediate Similarity | 0.7824 | NPC274640 |
Intermediate Similarity | 0.7789 | NPC475190 |
Intermediate Similarity | 0.7763 | NPC329631 |
Intermediate Similarity | 0.7754 | NPC118511 |
Intermediate Similarity | 0.7746 | NPC225279 |
Intermediate Similarity | 0.7736 | NPC184408 |
Intermediate Similarity | 0.7734 | NPC11017 |
Intermediate Similarity | 0.7731 | NPC470018 |
Intermediate Similarity | 0.773 | NPC26850 |
Intermediate Similarity | 0.7729 | NPC470280 |
Intermediate Similarity | 0.7717 | NPC49547 |
Intermediate Similarity | 0.771 | NPC280799 |
Intermediate Similarity | 0.7696 | NPC74575 |
Intermediate Similarity | 0.7689 | NPC208522 |
Intermediate Similarity | 0.7685 | NPC473449 |
Intermediate Similarity | 0.7671 | NPC474701 |
Intermediate Similarity | 0.7668 | NPC283152 |
Intermediate Similarity | 0.7665 | NPC194040 |
Intermediate Similarity | 0.7665 | NPC204385 |
Intermediate Similarity | 0.7656 | NPC199667 |
Intermediate Similarity | 0.7653 | NPC320394 |
Intermediate Similarity | 0.7641 | NPC206201 |
Intermediate Similarity | 0.7639 | NPC51388 |
Intermediate Similarity | 0.7633 | NPC304183 |
Intermediate Similarity | 0.763 | NPC39500 |
Intermediate Similarity | 0.7619 | NPC87413 |
Intermediate Similarity | 0.761 | NPC267423 |
Intermediate Similarity | 0.7608 | NPC473181 |
Intermediate Similarity | 0.7596 | NPC193238 |
Intermediate Similarity | 0.7583 | NPC472098 |
Intermediate Similarity | 0.7583 | NPC473180 |
Intermediate Similarity | 0.7583 | NPC38237 |
Intermediate Similarity | 0.7568 | NPC26872 |
Intermediate Similarity | 0.7548 | NPC300156 |
Intermediate Similarity | 0.7538 | NPC66083 |
Intermediate Similarity | 0.7536 | NPC187501 |
Intermediate Similarity | 0.7526 | NPC84347 |
Intermediate Similarity | 0.7525 | NPC42591 |
Intermediate Similarity | 0.7524 | NPC470586 |
Intermediate Similarity | 0.7512 | NPC280714 |
Intermediate Similarity | 0.7512 | NPC4687 |
Intermediate Similarity | 0.7512 | NPC128823 |
Intermediate Similarity | 0.7488 | NPC96321 |
Intermediate Similarity | 0.7488 | NPC473041 |
Intermediate Similarity | 0.7468 | NPC472589 |
Intermediate Similarity | 0.7457 | NPC472588 |
Intermediate Similarity | 0.7455 | NPC470017 |
Intermediate Similarity | 0.7454 | NPC208084 |
Intermediate Similarity | 0.7454 | NPC473179 |
Intermediate Similarity | 0.7452 | NPC223427 |
Intermediate Similarity | 0.7443 | NPC179287 |
Intermediate Similarity | 0.7436 | NPC288943 |
Intermediate Similarity | 0.7432 | NPC476999 |
Intermediate Similarity | 0.7431 | NPC216612 |
Intermediate Similarity | 0.7431 | NPC210434 |
Intermediate Similarity | 0.743 | NPC118228 |
Intermediate Similarity | 0.7429 | NPC321428 |
Intermediate Similarity | 0.7426 | NPC469390 |
Intermediate Similarity | 0.7422 | NPC470022 |
Intermediate Similarity | 0.7422 | NPC6786 |
Intermediate Similarity | 0.7422 | NPC476995 |
Intermediate Similarity | 0.7419 | NPC472099 |
Intermediate Similarity | 0.7419 | NPC469439 |
Intermediate Similarity | 0.7418 | NPC264176 |
Intermediate Similarity | 0.7418 | NPC48353 |
Intermediate Similarity | 0.7416 | NPC118832 |
Intermediate Similarity | 0.7416 | NPC47059 |
Intermediate Similarity | 0.7416 | NPC470930 |
Intermediate Similarity | 0.7416 | NPC165349 |
Intermediate Similarity | 0.7416 | NPC329708 |
Intermediate Similarity | 0.7416 | NPC264166 |
Intermediate Similarity | 0.7416 | NPC274291 |
Intermediate Similarity | 0.7413 | NPC242928 |
Intermediate Similarity | 0.7411 | NPC478032 |
Intermediate Similarity | 0.7409 | NPC200888 |
Intermediate Similarity | 0.7407 | NPC204446 |
Intermediate Similarity | 0.7406 | NPC471304 |
Intermediate Similarity | 0.7406 | NPC188420 |
Intermediate Similarity | 0.7404 | NPC291535 |
Intermediate Similarity | 0.7404 | NPC475112 |
Intermediate Similarity | 0.7404 | NPC475085 |
Intermediate Similarity | 0.7399 | NPC474192 |
Intermediate Similarity | 0.7399 | NPC473186 |
Intermediate Similarity | 0.7399 | NPC475720 |
Intermediate Similarity | 0.7393 | NPC39679 |
Intermediate Similarity | 0.7385 | NPC198503 |
Intermediate Similarity | 0.7383 | NPC149471 |
Intermediate Similarity | 0.7383 | NPC271215 |
Intermediate Similarity | 0.7381 | NPC476106 |
Intermediate Similarity | 0.7381 | NPC45190 |
Intermediate Similarity | 0.7379 | NPC72211 |
Intermediate Similarity | 0.7374 | NPC474798 |
Intermediate Similarity | 0.7368 | NPC317572 |
Intermediate Similarity | 0.7368 | NPC469440 |
Intermediate Similarity | 0.7368 | NPC162484 |
Intermediate Similarity | 0.7361 | NPC293151 |
Intermediate Similarity | 0.7358 | NPC209769 |
Intermediate Similarity | 0.7358 | NPC201697 |
Intermediate Similarity | 0.7346 | NPC193777 |
Intermediate Similarity | 0.7346 | NPC249583 |
Intermediate Similarity | 0.7342 | NPC476997 |
Intermediate Similarity | 0.7339 | NPC132642 |
Intermediate Similarity | 0.7339 | NPC150239 |
Intermediate Similarity | 0.7339 | NPC174760 |
Intermediate Similarity | 0.7333 | NPC39370 |
Intermediate Similarity | 0.733 | NPC70956 |
Intermediate Similarity | 0.733 | NPC243834 |
Intermediate Similarity | 0.7327 | NPC174576 |
Intermediate Similarity | 0.7313 | NPC61350 |
Intermediate Similarity | 0.7309 | NPC24019 |
Intermediate Similarity | 0.7309 | NPC476998 |
Intermediate Similarity | 0.7309 | NPC476996 |
Intermediate Similarity | 0.7304 | NPC195268 |
Intermediate Similarity | 0.7304 | NPC133140 |
Intermediate Similarity | 0.7302 | NPC236668 |
Intermediate Similarity | 0.73 | NPC62069 |
Intermediate Similarity | 0.7299 | NPC472111 |
Intermediate Similarity | 0.7296 | NPC67401 |
Intermediate Similarity | 0.7291 | NPC144381 |
Intermediate Similarity | 0.729 | NPC220337 |
Intermediate Similarity | 0.7289 | NPC473105 |
Intermediate Similarity | 0.7286 | NPC475774 |
Intermediate Similarity | 0.7282 | NPC70259 |
Intermediate Similarity | 0.7281 | NPC169402 |
Intermediate Similarity | 0.7273 | NPC118121 |
Intermediate Similarity | 0.7269 | NPC116238 |
Intermediate Similarity | 0.7269 | NPC146976 |
Intermediate Similarity | 0.7269 | NPC235076 |
Intermediate Similarity | 0.7265 | NPC476994 |
Intermediate Similarity | 0.7265 | NPC252251 |
Intermediate Similarity | 0.726 | NPC4071 |
Intermediate Similarity | 0.726 | NPC476578 |
Intermediate Similarity | 0.726 | NPC476582 |
Intermediate Similarity | 0.7257 | NPC129897 |
Intermediate Similarity | 0.7256 | NPC94157 |
Intermediate Similarity | 0.7256 | NPC251160 |
Intermediate Similarity | 0.7252 | NPC202503 |
Intermediate Similarity | 0.7249 | NPC477066 |
Intermediate Similarity | 0.7248 | NPC100079 |
Intermediate Similarity | 0.7248 | NPC23614 |
Intermediate Similarity | 0.7248 | NPC247803 |
Intermediate Similarity | 0.7243 | NPC290689 |
Intermediate Similarity | 0.724 | NPC177404 |
Intermediate Similarity | 0.724 | NPC322482 |
Intermediate Similarity | 0.7235 | NPC330009 |
Intermediate Similarity | 0.7235 | NPC469928 |
Intermediate Similarity | 0.7233 | NPC181502 |
Intermediate Similarity | 0.7233 | NPC85066 |
Intermediate Similarity | 0.7233 | NPC43787 |
Intermediate Similarity | 0.7233 | NPC205934 |
Intermediate Similarity | 0.7232 | NPC278525 |
Intermediate Similarity | 0.7225 | NPC234197 |
Intermediate Similarity | 0.7225 | NPC473187 |
Intermediate Similarity | 0.7222 | NPC476287 |
Intermediate Similarity | 0.7222 | NPC324361 |
Intermediate Similarity | 0.722 | NPC227824 |
Intermediate Similarity | 0.722 | NPC473185 |
Intermediate Similarity | 0.7217 | NPC478081 |
Intermediate Similarity | 0.7212 | NPC22481 |
Intermediate Similarity | 0.7212 | NPC473182 |
Intermediate Similarity | 0.721 | NPC270515 |
Intermediate Similarity | 0.7209 | NPC208284 |
Intermediate Similarity | 0.7208 | NPC303225 |
Intermediate Similarity | 0.7208 | NPC132385 |
Intermediate Similarity | 0.7207 | NPC21638 |
Intermediate Similarity | 0.7205 | NPC475816 |
Intermediate Similarity | 0.7203 | NPC478080 |
Intermediate Similarity | 0.72 | NPC477531 |
Intermediate Similarity | 0.719 | NPC476044 |
Intermediate Similarity | 0.7189 | NPC16066 |
Intermediate Similarity | 0.7188 | NPC322644 |
Intermediate Similarity | 0.7186 | NPC472168 |
Intermediate Similarity | 0.7184 | NPC79293 |
Intermediate Similarity | 0.7184 | NPC279401 |
Intermediate Similarity | 0.7176 | NPC310211 |
Intermediate Similarity | 0.7176 | NPC308137 |
Intermediate Similarity | 0.7176 | NPC474428 |
Intermediate Similarity | 0.7176 | NPC202605 |
Intermediate Similarity | 0.7176 | NPC112206 |
Intermediate Similarity | 0.7174 | NPC210296 |
Intermediate Similarity | 0.7173 | NPC318068 |
Intermediate Similarity | 0.717 | NPC36229 |
Intermediate Similarity | 0.717 | NPC16452 |
Intermediate Similarity | 0.717 | NPC476581 |
Intermediate Similarity | 0.7169 | NPC46561 |
Intermediate Similarity | 0.7169 | NPC131885 |
Intermediate Similarity | 0.7163 | NPC219664 |
Intermediate Similarity | 0.7163 | NPC269367 |
TTD   | DIB004285 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 357.14 |
ALogP   | -0.0875 |
MLogP   | 3.55 |
XLogP   | 6.642 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 7 |
TPSA   | 59.42 |
RO5 Violation   | 1 |