Drug ID:   | NPD7861 |
Drug Name:   | TR-14531 |
Molecular Formula:   | C34H34N2O7S |
Canonical SMILES:   | COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)N=C([C@H]1C[C@@H](CN1S(=O)(=O)c1ccccc1)c1ccccc1)O)OC |
Standard InCHI:   | InChI=1S/C34H34N2O7S/c1-42-30-14-9-15-31(43-2)32(30)25-18-16-23(17-19-25)20-28(34(38)39)35-33(37)29-21-26(24-10-5-3-6-11-24)22-36(29)44(40,41)27-12-7-4-8-13-27/h3-19,26,28-29H,20-22H2,1-2H3,(H,35,37)(H,38,39)/t26-,28-,29+/m0/s1 |
Standard InCHIKey:   | YQQUBIXUFFJEJC-PIZZNKLWSA-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 | 0.712 | NPC206736 |
Intermediate Similarity | 0.712 | NPC195766 |
Intermediate Similarity | 0.7085 | NPC471563 |
Intermediate Similarity | 0.7072 | NPC265473 |
Intermediate Similarity | 0.7072 | NPC276665 |
Intermediate Similarity | 0.7056 | NPC29531 |
Remote Similarity | 0.6995 | NPC469689 |
Remote Similarity | 0.6995 | NPC471031 |
Remote Similarity | 0.698 | NPC477527 |
Remote Similarity | 0.6977 | NPC244866 |
Remote Similarity | 0.6971 | NPC293347 |
Remote Similarity | 0.6957 | NPC56635 |
Remote Similarity | 0.695 | NPC476565 |
Remote Similarity | 0.6935 | NPC470642 |
Remote Similarity | 0.6931 | NPC281629 |
Remote Similarity | 0.6919 | NPC319320 |
Remote Similarity | 0.6919 | NPC287757 |
Remote Similarity | 0.69 | NPC223236 |
Remote Similarity | 0.69 | NPC259350 |
Remote Similarity | 0.6862 | NPC472923 |
Remote Similarity | 0.6862 | NPC271388 |
Remote Similarity | 0.6862 | NPC205255 |
Remote Similarity | 0.6862 | NPC119649 |
Remote Similarity | 0.6862 | NPC230956 |
Remote Similarity | 0.6862 | NPC235143 |
Remote Similarity | 0.685 | NPC473378 |
Remote Similarity | 0.685 | NPC473407 |
Remote Similarity | 0.6832 | NPC59827 |
Remote Similarity | 0.6832 | NPC184933 |
Remote Similarity | 0.6828 | NPC123323 |
Remote Similarity | 0.6828 | NPC107602 |
Remote Similarity | 0.6825 | NPC254700 |
Remote Similarity | 0.6825 | NPC80759 |
Remote Similarity | 0.6825 | NPC79402 |
Remote Similarity | 0.6809 | NPC221864 |
Remote Similarity | 0.6806 | NPC474858 |
Remote Similarity | 0.6789 | NPC328649 |
Remote Similarity | 0.6788 | NPC164608 |
Remote Similarity | 0.6786 | NPC329816 |
Remote Similarity | 0.6784 | NPC4910 |
Remote Similarity | 0.6782 | NPC471517 |
Remote Similarity | 0.6782 | NPC470392 |
Remote Similarity | 0.6777 | NPC14390 |
Remote Similarity | 0.6776 | NPC233702 |
Remote Similarity | 0.6774 | NPC207675 |
Remote Similarity | 0.6774 | NPC212699 |
Remote Similarity | 0.6769 | NPC475421 |
Remote Similarity | 0.6766 | NPC477526 |
Remote Similarity | 0.6765 | NPC234318 |
Remote Similarity | 0.6758 | NPC132771 |
Remote Similarity | 0.674 | NPC247298 |
Remote Similarity | 0.674 | NPC16188 |
Remote Similarity | 0.6737 | NPC313375 |
Remote Similarity | 0.6737 | NPC314725 |
Remote Similarity | 0.6736 | NPC474881 |
Remote Similarity | 0.6733 | NPC41122 |
Remote Similarity | 0.6733 | NPC318805 |
Remote Similarity | 0.6721 | NPC471473 |
Remote Similarity | 0.6721 | NPC471523 |
Remote Similarity | 0.6721 | NPC324081 |
Remote Similarity | 0.6721 | NPC471524 |
Remote Similarity | 0.6719 | NPC56887 |
Remote Similarity | 0.6719 | NPC90984 |
Remote Similarity | 0.6719 | NPC223077 |
Remote Similarity | 0.6719 | NPC193853 |
Remote Similarity | 0.6717 | NPC195538 |
Remote Similarity | 0.6717 | NPC257269 |
Remote Similarity | 0.6716 | NPC149962 |
Remote Similarity | 0.6714 | NPC79130 |
Remote Similarity | 0.6702 | NPC473502 |
Remote Similarity | 0.6701 | NPC159767 |
Remote Similarity | 0.6701 | NPC155506 |
Remote Similarity | 0.67 | NPC329731 |
Remote Similarity | 0.6683 | NPC144314 |
Remote Similarity | 0.6683 | NPC476202 |
Remote Similarity | 0.6667 | NPC40496 |
Remote Similarity | 0.6667 | NPC470112 |
Remote Similarity | 0.6667 | NPC470903 |
Remote Similarity | 0.6667 | NPC208280 |
Remote Similarity | 0.6667 | NPC167763 |
Remote Similarity | 0.6667 | NPC127402 |
Remote Similarity | 0.6667 | NPC245974 |
Remote Similarity | 0.6667 | NPC119068 |
Remote Similarity | 0.6667 | NPC99723 |
Remote Similarity | 0.6667 | NPC470936 |
Remote Similarity | 0.6667 | NPC209377 |
Remote Similarity | 0.665 | NPC50548 |
Remote Similarity | 0.665 | NPC32064 |
Remote Similarity | 0.6649 | NPC475348 |
Remote Similarity | 0.6649 | NPC137627 |
Remote Similarity | 0.6649 | NPC261271 |
Remote Similarity | 0.6634 | NPC308709 |
Remote Similarity | 0.6634 | NPC469437 |
Remote Similarity | 0.6634 | NPC64140 |
Remote Similarity | 0.6634 | NPC174122 |
Remote Similarity | 0.6633 | NPC473562 |
Remote Similarity | 0.6633 | NPC474051 |
Remote Similarity | 0.6633 | NPC230276 |
Remote Similarity | 0.6632 | NPC476200 |
Remote Similarity | 0.6632 | NPC68328 |
Remote Similarity | 0.6632 | NPC196091 |
Remote Similarity | 0.6632 | NPC192258 |
Remote Similarity | 0.6632 | NPC7393 |
Remote Similarity | 0.6632 | NPC329717 |
Remote Similarity | 0.6618 | NPC123859 |
Remote Similarity | 0.6617 | NPC249996 |
Remote Similarity | 0.6615 | NPC473402 |
Remote Similarity | 0.6615 | NPC26108 |
Remote Similarity | 0.6613 | NPC152233 |
Remote Similarity | 0.6612 | NPC313414 |
Remote Similarity | 0.66 | NPC299806 |
Remote Similarity | 0.66 | NPC315542 |
Remote Similarity | 0.6598 | NPC89831 |
Remote Similarity | 0.6598 | NPC230611 |
Remote Similarity | 0.6591 | NPC470846 |
Remote Similarity | 0.6591 | NPC473309 |
Remote Similarity | 0.6588 | NPC475768 |
Remote Similarity | 0.6587 | NPC242728 |
Remote Similarity | 0.6585 | NPC85381 |
Remote Similarity | 0.6584 | NPC474009 |
Remote Similarity | 0.6584 | NPC234069 |
Remote Similarity | 0.6579 | NPC125709 |
Remote Similarity | 0.6579 | NPC292385 |
Remote Similarity | 0.6562 | NPC179250 |
Remote Similarity | 0.6562 | NPC50380 |
Remote Similarity | 0.6561 | NPC252156 |
Remote Similarity | 0.6559 | NPC202198 |
Remote Similarity | 0.6552 | NPC283207 |
Remote Similarity | 0.6552 | NPC296712 |
Remote Similarity | 0.655 | NPC286119 |
Remote Similarity | 0.6548 | NPC329992 |
Remote Similarity | 0.6546 | NPC174311 |
Remote Similarity | 0.6545 | NPC329640 |
Remote Similarity | 0.6537 | NPC24260 |
Remote Similarity | 0.6535 | NPC16357 |
Remote Similarity | 0.6535 | NPC302245 |
Remote Similarity | 0.6535 | NPC95426 |
Remote Similarity | 0.6533 | NPC309692 |
Remote Similarity | 0.6532 | NPC475624 |
Remote Similarity | 0.6531 | NPC476227 |
Remote Similarity | 0.6531 | NPC471165 |
Remote Similarity | 0.6522 | NPC9373 |
Remote Similarity | 0.652 | NPC28510 |
Remote Similarity | 0.6519 | NPC83289 |
Remote Similarity | 0.6519 | NPC212850 |
Remote Similarity | 0.6519 | NPC189724 |
Remote Similarity | 0.6517 | NPC54654 |
Remote Similarity | 0.6517 | NPC217748 |
Remote Similarity | 0.6517 | NPC311973 |
Remote Similarity | 0.6517 | NPC290005 |
Remote Similarity | 0.6517 | NPC239824 |
Remote Similarity | 0.6517 | NPC49075 |
Remote Similarity | 0.6517 | NPC285931 |
Remote Similarity | 0.6517 | NPC258657 |
Remote Similarity | 0.6517 | NPC90998 |
Remote Similarity | 0.6517 | NPC15414 |
Remote Similarity | 0.6517 | NPC42663 |
Remote Similarity | 0.6517 | NPC229373 |
Remote Similarity | 0.6517 | NPC181796 |
Remote Similarity | 0.6517 | NPC30779 |
Remote Similarity | 0.6517 | NPC271013 |
Remote Similarity | 0.6517 | NPC182052 |
Remote Similarity | 0.6517 | NPC73492 |
Remote Similarity | 0.6517 | NPC185639 |
Remote Similarity | 0.6517 | NPC223690 |
Remote Similarity | 0.6517 | NPC299990 |
Remote Similarity | 0.6517 | NPC279228 |
Remote Similarity | 0.6517 | NPC251735 |
Remote Similarity | 0.6517 | NPC328155 |
Remote Similarity | 0.6517 | NPC104196 |
Remote Similarity | 0.6517 | NPC8836 |
Remote Similarity | 0.6517 | NPC222661 |
Remote Similarity | 0.6517 | NPC290582 |
Remote Similarity | 0.6517 | NPC138083 |
Remote Similarity | 0.6517 | NPC7715 |
Remote Similarity | 0.6513 | NPC150879 |
Remote Similarity | 0.651 | NPC36077 |
Remote Similarity | 0.6508 | NPC476553 |
Remote Similarity | 0.6508 | NPC476552 |
Remote Similarity | 0.6508 | NPC476551 |
Remote Similarity | 0.6507 | NPC475654 |
Remote Similarity | 0.6505 | NPC25844 |
Remote Similarity | 0.6502 | NPC124626 |
Remote Similarity | 0.6502 | NPC65312 |
Remote Similarity | 0.6502 | NPC139783 |
Remote Similarity | 0.65 | NPC471526 |
Remote Similarity | 0.65 | NPC141717 |
Remote Similarity | 0.6497 | NPC10908 |
Remote Similarity | 0.6497 | NPC317439 |
Remote Similarity | 0.6497 | NPC198075 |
Remote Similarity | 0.6497 | NPC115284 |
Remote Similarity | 0.6497 | NPC231371 |
Remote Similarity | 0.6497 | NPC63646 |
Remote Similarity | 0.6497 | NPC198498 |
Remote Similarity | 0.6497 | NPC276890 |
Remote Similarity | 0.6497 | NPC76682 |
Remote Similarity | 0.6497 | NPC317145 |
Remote Similarity | 0.6497 | NPC227060 |
Remote Similarity | 0.6497 | NPC477115 |
Remote Similarity | 0.6495 | NPC46990 |
TTD   | DIB011560 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 614.21 |
ALogP   | -1.6522 |
MLogP   | 4.1 |
XLogP   | 8.923 |
HDA   | 7 |
HBD   | 2 |
Rotatable Bonds   | 15 |
TPSA   | 134.11 |
RO5 Violation   | 2 |