Drug ID:   | NPD6119 |
Drug Name:   | |
Molecular Formula:   | C24H41N3O6S2 |
Canonical SMILES:   | CCC([C@H](NC[C@H](CS)N)CO[C@H](C(=N[C@H](C(=O)OC)CCS(=O)(=O)C)O)Cc1ccccc1)C |
Standard InCHI:   | InChI=1S/C24H41N3O6S2/c1-5-17(2)21(26-14-19(25)16-34)15-33-22(13-18-9-7-6-8-10-18)23(28)27-20(24(29)32-3)11-12-35(4,30)31/h6-10,17,19-22,26,34H,5,11-16,25H2,1-4H3,(H,27,28)/t17?,19-,20+,21-,22+/m1/s1 |
Standard InCHIKey:   | XDPAYLCHZOZGMW-DOKCZXGGSA-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 | 0.7778 | NPC286551 |
Intermediate Similarity | 0.774 | NPC127741 |
Intermediate Similarity | 0.7664 | NPC237420 |
Intermediate Similarity | 0.7554 | NPC476183 |
Intermediate Similarity | 0.7536 | NPC314992 |
Intermediate Similarity | 0.7518 | NPC2265 |
Intermediate Similarity | 0.7516 | NPC105717 |
Intermediate Similarity | 0.75 | NPC68865 |
Intermediate Similarity | 0.75 | NPC476281 |
Intermediate Similarity | 0.75 | NPC476184 |
Intermediate Similarity | 0.7434 | NPC322878 |
Intermediate Similarity | 0.7394 | NPC476278 |
Intermediate Similarity | 0.7343 | NPC476241 |
Intermediate Similarity | 0.7343 | NPC476260 |
Intermediate Similarity | 0.7303 | NPC468984 |
Intermediate Similarity | 0.7292 | NPC476125 |
Intermediate Similarity | 0.7292 | NPC476179 |
Intermediate Similarity | 0.7273 | NPC35996 |
Intermediate Similarity | 0.7267 | NPC471527 |
Intermediate Similarity | 0.7237 | NPC168113 |
Intermediate Similarity | 0.723 | NPC246079 |
Intermediate Similarity | 0.7214 | NPC169328 |
Intermediate Similarity | 0.7208 | NPC315266 |
Intermediate Similarity | 0.7195 | NPC15068 |
Intermediate Similarity | 0.719 | NPC197682 |
Intermediate Similarity | 0.719 | NPC176226 |
Intermediate Similarity | 0.7171 | NPC46098 |
Intermediate Similarity | 0.7171 | NPC307357 |
Intermediate Similarity | 0.7171 | NPC268841 |
Intermediate Similarity | 0.7163 | NPC310467 |
Intermediate Similarity | 0.7152 | NPC63040 |
Intermediate Similarity | 0.7134 | NPC210377 |
Intermediate Similarity | 0.7134 | NPC5719 |
Intermediate Similarity | 0.7134 | NPC217804 |
Intermediate Similarity | 0.7134 | NPC22883 |
Intermediate Similarity | 0.7115 | NPC145113 |
Intermediate Similarity | 0.7115 | NPC135121 |
Intermediate Similarity | 0.7101 | NPC273814 |
Intermediate Similarity | 0.7101 | NPC474584 |
Intermediate Similarity | 0.7099 | NPC1390 |
Intermediate Similarity | 0.7099 | NPC62104 |
Intermediate Similarity | 0.7097 | NPC201244 |
Intermediate Similarity | 0.7097 | NPC477217 |
Intermediate Similarity | 0.7095 | NPC300315 |
Intermediate Similarity | 0.7092 | NPC254088 |
Intermediate Similarity | 0.7044 | NPC162104 |
Intermediate Similarity | 0.7039 | NPC471264 |
Intermediate Similarity | 0.7039 | NPC6570 |
Intermediate Similarity | 0.7039 | NPC471265 |
Intermediate Similarity | 0.7037 | NPC327481 |
Intermediate Similarity | 0.7032 | NPC52748 |
Intermediate Similarity | 0.7025 | NPC2501 |
Intermediate Similarity | 0.7014 | NPC71684 |
Remote Similarity | 0.6981 | NPC7817 |
Remote Similarity | 0.6981 | NPC475168 |
Remote Similarity | 0.6962 | NPC471821 |
Remote Similarity | 0.6962 | NPC471820 |
Remote Similarity | 0.695 | NPC197470 |
Remote Similarity | 0.6948 | NPC239762 |
Remote Similarity | 0.6948 | NPC163392 |
Remote Similarity | 0.6948 | NPC476259 |
Remote Similarity | 0.6944 | NPC45777 |
Remote Similarity | 0.6944 | NPC477061 |
Remote Similarity | 0.6944 | NPC190663 |
Remote Similarity | 0.6943 | NPC81026 |
Remote Similarity | 0.6943 | NPC262077 |
Remote Similarity | 0.6941 | NPC318930 |
Remote Similarity | 0.6941 | NPC326407 |
Remote Similarity | 0.6941 | NPC317725 |
Remote Similarity | 0.6941 | NPC317362 |
Remote Similarity | 0.6933 | NPC197743 |
Remote Similarity | 0.6933 | NPC297145 |
Remote Similarity | 0.6918 | NPC283783 |
Remote Similarity | 0.6918 | NPC13470 |
Remote Similarity | 0.6903 | NPC469426 |
Remote Similarity | 0.6903 | NPC269398 |
Remote Similarity | 0.6903 | NPC263493 |
Remote Similarity | 0.6903 | NPC469427 |
Remote Similarity | 0.6899 | NPC329761 |
Remote Similarity | 0.6899 | NPC225648 |
Remote Similarity | 0.6894 | NPC122590 |
Remote Similarity | 0.6894 | NPC473341 |
Remote Similarity | 0.6892 | NPC477937 |
Remote Similarity | 0.6879 | NPC266741 |
Remote Similarity | 0.6859 | NPC161069 |
Remote Similarity | 0.6859 | NPC139326 |
Remote Similarity | 0.6852 | NPC470902 |
Remote Similarity | 0.6849 | NPC160493 |
Remote Similarity | 0.6832 | NPC300443 |
Remote Similarity | 0.6815 | NPC476978 |
Remote Similarity | 0.6783 | NPC470544 |
Remote Similarity | 0.6774 | NPC470884 |
Remote Similarity | 0.6774 | NPC476133 |
Remote Similarity | 0.6774 | NPC178662 |
Remote Similarity | 0.6774 | NPC98424 |
Remote Similarity | 0.6774 | NPC92784 |
Remote Similarity | 0.6774 | NPC132636 |
Remote Similarity | 0.6772 | NPC209509 |
Remote Similarity | 0.6772 | NPC5620 |
Remote Similarity | 0.6766 | NPC471053 |
Remote Similarity | 0.6766 | NPC471051 |
Remote Similarity | 0.6766 | NPC471052 |
Remote Similarity | 0.6753 | NPC314835 |
Remote Similarity | 0.6736 | NPC470545 |
Remote Similarity | 0.6735 | NPC252878 |
Remote Similarity | 0.6733 | NPC319766 |
Remote Similarity | 0.6726 | NPC63931 |
Remote Similarity | 0.6714 | NPC319579 |
Remote Similarity | 0.6712 | NPC80150 |
Remote Similarity | 0.6711 | NPC47667 |
Remote Similarity | 0.669 | NPC470546 |
Remote Similarity | 0.6689 | NPC6975 |
Remote Similarity | 0.6689 | NPC46427 |
Remote Similarity | 0.6688 | NPC197921 |
Remote Similarity | 0.6687 | NPC138775 |
Remote Similarity | 0.6667 | NPC202521 |
Remote Similarity | 0.6667 | NPC329011 |
Remote Similarity | 0.6667 | NPC60516 |
Remote Similarity | 0.6667 | NPC471680 |
Remote Similarity | 0.6647 | NPC209463 |
Remote Similarity | 0.6646 | NPC39431 |
Remote Similarity | 0.6646 | NPC91953 |
Remote Similarity | 0.6646 | NPC469360 |
Remote Similarity | 0.6625 | NPC314114 |
Remote Similarity | 0.6611 | NPC102959 |
Remote Similarity | 0.6605 | NPC129666 |
Remote Similarity | 0.66 | NPC474847 |
Remote Similarity | 0.66 | NPC101719 |
Remote Similarity | 0.66 | NPC4974 |
Remote Similarity | 0.6599 | NPC478014 |
Remote Similarity | 0.6599 | NPC478015 |
Remote Similarity | 0.6599 | NPC478016 |
Remote Similarity | 0.6599 | NPC476990 |
Remote Similarity | 0.6597 | NPC101139 |
Remote Similarity | 0.6594 | NPC67043 |
Remote Similarity | 0.659 | NPC273755 |
Remote Similarity | 0.659 | NPC248670 |
Remote Similarity | 0.6587 | NPC24617 |
Remote Similarity | 0.6584 | NPC311658 |
Remote Similarity | 0.6584 | NPC128237 |
Remote Similarity | 0.6584 | NPC83790 |
Remote Similarity | 0.657 | NPC196091 |
Remote Similarity | 0.657 | NPC46009 |
Remote Similarity | 0.6569 | NPC164859 |
Remote Similarity | 0.6562 | NPC313867 |
Remote Similarity | 0.6562 | NPC316008 |
Remote Similarity | 0.6561 | NPC89489 |
Remote Similarity | 0.6558 | NPC326966 |
Remote Similarity | 0.6552 | NPC471165 |
Remote Similarity | 0.6548 | NPC114806 |
Remote Similarity | 0.6533 | NPC222466 |
Remote Similarity | 0.6533 | NPC22746 |
Remote Similarity | 0.6532 | NPC89831 |
Remote Similarity | 0.6527 | NPC326349 |
Remote Similarity | 0.6527 | NPC323336 |
Remote Similarity | 0.6522 | NPC88267 |
Remote Similarity | 0.6522 | NPC224610 |
Remote Similarity | 0.6522 | NPC314358 |
Remote Similarity | 0.6522 | NPC194390 |
Remote Similarity | 0.6522 | NPC113326 |
Remote Similarity | 0.6516 | NPC287401 |
Remote Similarity | 0.6514 | NPC50016 |
Remote Similarity | 0.6512 | NPC186617 |
Remote Similarity | 0.6509 | NPC73655 |
Remote Similarity | 0.6506 | NPC473580 |
Remote Similarity | 0.6506 | NPC476268 |
Remote Similarity | 0.65 | NPC314388 |
Remote Similarity | 0.65 | NPC315283 |
Remote Similarity | 0.6497 | NPC153554 |
Remote Similarity | 0.649 | NPC474479 |
Remote Similarity | 0.6474 | NPC471568 |
Remote Similarity | 0.6474 | NPC248283 |
Remote Similarity | 0.6474 | NPC141050 |
Remote Similarity | 0.6474 | NPC473693 |
Remote Similarity | 0.6471 | NPC469666 |
Remote Similarity | 0.6467 | NPC302715 |
Remote Similarity | 0.6464 | NPC4910 |
Remote Similarity | 0.6464 | NPC94862 |
Remote Similarity | 0.6461 | NPC476321 |
Remote Similarity | 0.6458 | NPC474544 |
Remote Similarity | 0.6458 | NPC1986 |
Remote Similarity | 0.6457 | NPC26108 |
Remote Similarity | 0.6457 | NPC473354 |
Remote Similarity | 0.6456 | NPC477557 |
Remote Similarity | 0.6452 | NPC246913 |
Remote Similarity | 0.6442 | NPC240848 |
Remote Similarity | 0.6441 | NPC45037 |
Remote Similarity | 0.6438 | NPC77905 |
Remote Similarity | 0.6438 | NPC239357 |
Remote Similarity | 0.6425 | NPC471526 |
Remote Similarity | 0.6418 | NPC58674 |
Remote Similarity | 0.6417 | NPC477527 |
Remote Similarity | 0.6416 | NPC280022 |
Remote Similarity | 0.6416 | NPC315388 |
Remote Similarity | 0.641 | NPC307123 |
Remote Similarity | 0.641 | NPC247018 |
Remote Similarity | 0.641 | NPC97870 |
Remote Similarity | 0.6398 | NPC204546 |
Remote Similarity | 0.6389 | NPC471048 |
Remote Similarity | 0.6389 | NPC471050 |
Molecular Weight   | 531.24 |
ALogP   | -1.9042 |
MLogP   | 2.89 |
XLogP   | 4.373 |
HDA   | 9 |
HBD   | 3 |
Rotatable Bonds   | 25 |
TPSA   | 187.49 |
RO5 Violation   | 1 |