Drug ID:   | NPD337 |
Drug Name:   | NMI-102 |
Molecular Formula:   | C10H16N4O7S |
Canonical SMILES:   | O=NSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O |
Standard InCHI:   | InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1 |
Standard InCHIKey:   | HYHSBSXUHZOYLX-WDSKDSINSA-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 |
---|---|---|
High Similarity | 1.0 | NPC319046 |
High Similarity | 0.9206 | NPC174304 |
High Similarity | 0.9206 | NPC325597 |
High Similarity | 0.9048 | NPC289691 |
High Similarity | 0.8939 | NPC126779 |
High Similarity | 0.871 | NPC321536 |
Intermediate Similarity | 0.8281 | NPC143722 |
Intermediate Similarity | 0.8226 | NPC325985 |
Intermediate Similarity | 0.7937 | NPC38463 |
Intermediate Similarity | 0.7778 | NPC322573 |
Intermediate Similarity | 0.7742 | NPC197087 |
Intermediate Similarity | 0.7742 | NPC190184 |
Intermediate Similarity | 0.7576 | NPC320598 |
Intermediate Similarity | 0.7534 | NPC315897 |
Intermediate Similarity | 0.7463 | NPC321419 |
Intermediate Similarity | 0.7313 | NPC316826 |
Intermediate Similarity | 0.7313 | NPC254541 |
Intermediate Similarity | 0.7313 | NPC321468 |
Intermediate Similarity | 0.7313 | NPC327748 |
Intermediate Similarity | 0.7313 | NPC317143 |
Intermediate Similarity | 0.7206 | NPC329564 |
Intermediate Similarity | 0.7206 | NPC327170 |
Intermediate Similarity | 0.7164 | NPC176164 |
Intermediate Similarity | 0.7164 | NPC189301 |
Intermediate Similarity | 0.7143 | NPC125736 |
Intermediate Similarity | 0.7143 | NPC319175 |
Intermediate Similarity | 0.7015 | NPC318260 |
Intermediate Similarity | 0.7015 | NPC317147 |
Intermediate Similarity | 0.7 | NPC327252 |
Remote Similarity | 0.6923 | NPC263065 |
Remote Similarity | 0.6923 | NPC189178 |
Remote Similarity | 0.6875 | NPC273330 |
Remote Similarity | 0.6875 | NPC137958 |
Remote Similarity | 0.6849 | NPC118524 |
Remote Similarity | 0.6818 | NPC321118 |
Remote Similarity | 0.6818 | NPC316889 |
Remote Similarity | 0.6769 | NPC29950 |
Remote Similarity | 0.6769 | NPC19576 |
Remote Similarity | 0.6716 | NPC327831 |
Remote Similarity | 0.6615 | NPC327239 |
Remote Similarity | 0.6508 | NPC297220 |
Remote Similarity | 0.6508 | NPC136476 |
Remote Similarity | 0.6508 | NPC185755 |
Remote Similarity | 0.6508 | NPC49952 |
Remote Similarity | 0.6508 | NPC213876 |
Remote Similarity | 0.6494 | NPC328457 |
Remote Similarity | 0.6471 | NPC2801 |
Remote Similarity | 0.6349 | NPC118459 |
Remote Similarity | 0.6349 | NPC327698 |
Remote Similarity | 0.6308 | NPC140872 |
Remote Similarity | 0.6308 | NPC153370 |
Remote Similarity | 0.6308 | NPC93081 |
Remote Similarity | 0.6286 | NPC278209 |
Remote Similarity | 0.6269 | NPC322946 |
Remote Similarity | 0.6267 | NPC325534 |
Remote Similarity | 0.625 | NPC306238 |
Remote Similarity | 0.625 | NPC248970 |
Remote Similarity | 0.6234 | NPC472579 |
Remote Similarity | 0.6216 | NPC315744 |
Remote Similarity | 0.6212 | NPC170739 |
Remote Similarity | 0.6212 | NPC316231 |
Remote Similarity | 0.6212 | NPC112890 |
Remote Similarity | 0.6212 | NPC152451 |
Remote Similarity | 0.6212 | NPC328378 |
Remote Similarity | 0.6212 | NPC193989 |
Remote Similarity | 0.6212 | NPC324825 |
Remote Similarity | 0.6176 | NPC329495 |
Remote Similarity | 0.6119 | NPC114990 |
Remote Similarity | 0.6094 | NPC329263 |
Remote Similarity | 0.6053 | NPC470108 |
Remote Similarity | 0.6027 | NPC68974 |
Remote Similarity | 0.6 | NPC193386 |
Remote Similarity | 0.6 | NPC55274 |
Remote Similarity | 0.6 | NPC102815 |
Remote Similarity | 0.5974 | NPC470109 |
Remote Similarity | 0.597 | NPC62045 |
Remote Similarity | 0.597 | NPC162620 |
Remote Similarity | 0.597 | NPC226027 |
Remote Similarity | 0.597 | NPC43204 |
Remote Similarity | 0.597 | NPC174246 |
Remote Similarity | 0.597 | NPC245027 |
Remote Similarity | 0.597 | NPC84636 |
Remote Similarity | 0.5942 | NPC317815 |
Remote Similarity | 0.593 | NPC53858 |
Remote Similarity | 0.593 | NPC84128 |
Remote Similarity | 0.5926 | NPC476248 |
Remote Similarity | 0.5921 | NPC278881 |
Remote Similarity | 0.5918 | NPC72401 |
Remote Similarity | 0.5918 | NPC325339 |
Remote Similarity | 0.5909 | NPC204364 |
Remote Similarity | 0.5904 | NPC59867 |
Remote Similarity | 0.5897 | NPC470110 |
Remote Similarity | 0.5873 | NPC254482 |
Remote Similarity | 0.5873 | NPC110533 |
Remote Similarity | 0.5873 | NPC326808 |
Remote Similarity | 0.5873 | NPC317691 |
Remote Similarity | 0.5857 | NPC183845 |
Remote Similarity | 0.5857 | NPC279661 |
Remote Similarity | 0.5844 | NPC327985 |
Remote Similarity | 0.5833 | NPC37681 |
Remote Similarity | 0.5823 | NPC133183 |
Remote Similarity | 0.5814 | NPC314466 |
Remote Similarity | 0.5814 | NPC475542 |
Remote Similarity | 0.5811 | NPC177191 |
Remote Similarity | 0.5789 | NPC103130 |
Remote Similarity | 0.5789 | NPC226453 |
Remote Similarity | 0.5789 | NPC88898 |
Remote Similarity | 0.5789 | NPC117829 |
Remote Similarity | 0.5789 | NPC106216 |
Remote Similarity | 0.5773 | NPC132931 |
Remote Similarity | 0.5758 | NPC228932 |
Remote Similarity | 0.5758 | NPC198196 |
Remote Similarity | 0.575 | NPC478256 |
Remote Similarity | 0.5733 | NPC118429 |
Remote Similarity | 0.5714 | NPC262615 |
Remote Similarity | 0.5714 | NPC50047 |
Remote Similarity | 0.5714 | NPC168375 |
Remote Similarity | 0.5714 | NPC326992 |
Remote Similarity | 0.5714 | NPC121517 |
Remote Similarity | 0.5672 | NPC118187 |
Remote Similarity | 0.5672 | NPC136159 |
Remote Similarity | 0.5647 | NPC191774 |
Remote Similarity | 0.5647 | NPC314680 |
Remote Similarity | 0.5634 | NPC322091 |
Remote Similarity | 0.5634 | NPC60672 |
Remote Similarity | 0.5618 | NPC95478 |
Remote Similarity | 0.5618 | NPC155670 |
Remote Similarity | 0.5618 | NPC145748 |
TTD   | DIB016320 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 336.07 |
ALogP   | -1.1622 |
MLogP   | 1.24 |
XLogP   | -4.114 |
HDA   | 9 |
HBD   | 5 |
Rotatable Bonds   | 16 |
TPSA   | 220.53 |
RO5 Violation   | 1 |