Drug ID:   | NPD4825 |
Drug Name:   | |
Molecular Formula:   | C21H38N6O4 |
Canonical SMILES:   | NC(=N)NCCCN=C([C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)O |
Standard InCHI:   | InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1 |
Standard InCHIKey:   | CDPROXZBMHOBTQ-SJORKVTESA-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 | 0.7143 | NPC472351 |
Intermediate Similarity | 0.7113 | NPC84128 |
Intermediate Similarity | 0.7113 | NPC53858 |
Remote Similarity | 0.6837 | NPC23984 |
Remote Similarity | 0.6792 | NPC280066 |
Remote Similarity | 0.6759 | NPC472736 |
Remote Similarity | 0.6701 | NPC191774 |
Remote Similarity | 0.6698 | NPC301010 |
Remote Similarity | 0.6667 | NPC477518 |
Remote Similarity | 0.6535 | NPC235078 |
Remote Similarity | 0.6484 | NPC278881 |
Remote Similarity | 0.6421 | NPC328457 |
Remote Similarity | 0.6396 | NPC475188 |
Remote Similarity | 0.6396 | NPC220234 |
Remote Similarity | 0.6393 | NPC477237 |
Remote Similarity | 0.6381 | NPC304454 |
Remote Similarity | 0.6348 | NPC241394 |
Remote Similarity | 0.6343 | NPC132636 |
Remote Similarity | 0.629 | NPC477238 |
Remote Similarity | 0.6261 | NPC128303 |
Remote Similarity | 0.6224 | NPC327272 |
Remote Similarity | 0.6147 | NPC471098 |
Remote Similarity | 0.6147 | NPC62263 |
Remote Similarity | 0.6147 | NPC173763 |
Remote Similarity | 0.6126 | NPC117829 |
Remote Similarity | 0.6121 | NPC323720 |
Remote Similarity | 0.6087 | NPC301148 |
Remote Similarity | 0.6087 | NPC5864 |
Remote Similarity | 0.6087 | NPC124554 |
Remote Similarity | 0.6071 | NPC47076 |
Remote Similarity | 0.6071 | NPC134504 |
Remote Similarity | 0.6055 | NPC474576 |
Remote Similarity | 0.605 | NPC472737 |
Remote Similarity | 0.605 | NPC469388 |
Remote Similarity | 0.605 | NPC469389 |
Remote Similarity | 0.6042 | NPC133183 |
Remote Similarity | 0.5983 | NPC124549 |
Remote Similarity | 0.5971 | NPC142761 |
Remote Similarity | 0.5963 | NPC475801 |
Remote Similarity | 0.5963 | NPC474593 |
Remote Similarity | 0.596 | NPC266888 |
Remote Similarity | 0.596 | NPC256312 |
Remote Similarity | 0.596 | NPC209156 |
Remote Similarity | 0.596 | NPC161774 |
Remote Similarity | 0.5957 | NPC314114 |
Remote Similarity | 0.5946 | NPC1390 |
Remote Similarity | 0.5946 | NPC62104 |
Remote Similarity | 0.5934 | NPC320598 |
Remote Similarity | 0.5934 | NPC276928 |
Remote Similarity | 0.5934 | NPC64250 |
Remote Similarity | 0.5934 | NPC268927 |
Remote Similarity | 0.5915 | NPC311658 |
Remote Similarity | 0.5909 | NPC313657 |
Remote Similarity | 0.5897 | NPC198344 |
Remote Similarity | 0.5872 | NPC275715 |
Remote Similarity | 0.5872 | NPC322966 |
Remote Similarity | 0.587 | NPC329564 |
Remote Similarity | 0.587 | NPC327170 |
Remote Similarity | 0.5851 | NPC226453 |
Remote Similarity | 0.5851 | NPC103130 |
Remote Similarity | 0.5849 | NPC124359 |
Remote Similarity | 0.5833 | NPC171734 |
Remote Similarity | 0.5833 | NPC67009 |
Remote Similarity | 0.5833 | NPC477937 |
Remote Similarity | 0.5809 | NPC477400 |
Remote Similarity | 0.5806 | NPC259586 |
Remote Similarity | 0.58 | NPC320221 |
Remote Similarity | 0.5789 | NPC22883 |
Remote Similarity | 0.5789 | NPC473597 |
Remote Similarity | 0.5789 | NPC5719 |
Remote Similarity | 0.5789 | NPC217804 |
Remote Similarity | 0.5789 | NPC210377 |
Remote Similarity | 0.5781 | NPC315188 |
Remote Similarity | 0.578 | NPC473495 |
Remote Similarity | 0.5773 | NPC470110 |
Remote Similarity | 0.5769 | NPC476156 |
Remote Similarity | 0.5769 | NPC476137 |
Remote Similarity | 0.5769 | NPC476117 |
Remote Similarity | 0.5769 | NPC476243 |
Remote Similarity | 0.5761 | NPC321468 |
Remote Similarity | 0.5761 | NPC317143 |
Remote Similarity | 0.5761 | NPC254541 |
Remote Similarity | 0.5761 | NPC327748 |
Remote Similarity | 0.5761 | NPC316826 |
Remote Similarity | 0.576 | NPC222481 |
Remote Similarity | 0.576 | NPC470621 |
Remote Similarity | 0.5758 | NPC196007 |
Remote Similarity | 0.5758 | NPC76297 |
Remote Similarity | 0.5758 | NPC214532 |
Remote Similarity | 0.5752 | NPC15068 |
Remote Similarity | 0.5729 | NPC327985 |
Remote Similarity | 0.5725 | NPC314835 |
Remote Similarity | 0.5714 | NPC322274 |
Remote Similarity | 0.5714 | NPC15864 |
Remote Similarity | 0.5714 | NPC476302 |
Remote Similarity | 0.5714 | NPC63040 |
Remote Similarity | 0.57 | NPC315897 |
Remote Similarity | 0.5692 | NPC71684 |
Remote Similarity | 0.5678 | NPC471258 |
Remote Similarity | 0.5673 | NPC312315 |
Remote Similarity | 0.5673 | NPC31756 |
Remote Similarity | 0.567 | NPC470109 |
Remote Similarity | 0.5667 | NPC324850 |
Remote Similarity | 0.5664 | NPC477519 |
Remote Similarity | 0.566 | NPC284456 |
Remote Similarity | 0.566 | NPC6902 |
Remote Similarity | 0.566 | NPC184473 |
Remote Similarity | 0.5652 | NPC176164 |
Remote Similarity | 0.5652 | NPC189301 |
Remote Similarity | 0.5641 | NPC198254 |
Remote Similarity | 0.5641 | NPC274198 |
Remote Similarity | 0.5641 | NPC276506 |
Remote Similarity | 0.5638 | NPC473580 |
Remote Similarity | 0.5636 | NPC168017 |
Remote Similarity | 0.5631 | NPC59867 |
Remote Similarity | 0.5625 | NPC476019 |
Remote Similarity | 0.5625 | NPC477538 |
Remote Similarity | 0.5625 | NPC469899 |
Remote Similarity | 0.5612 | NPC81647 |
Remote Similarity | 0.5612 | NPC250953 |
Remote Similarity | 0.5603 | NPC477399 |
Remote Similarity | 0.5603 | NPC477401 |
Remote Similarity | 0.56 | NPC306973 |
Molecular Weight   | 438.30 |
ALogP   | -4.1068 |
MLogP   | 2.67 |
XLogP   | 0.204 |
HDA   | 10 |
HBD   | 6 |
Rotatable Bonds   | 16 |
TPSA   | 164.13 |
RO5 Violation   | 2 |