Drug ID:   | NPD1329 |
Drug Name:   | |
Molecular Formula:   | C14H17N3O4 |
Canonical SMILES:   | NCC(=O)N1CC(CC1C(=O)O)N=C(c1ccccc1)O |
Standard InCHI:   | InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21) |
Standard InCHIKey:   | BIZKIHUJGMSVFD-UHFFFAOYSA-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 | 0.8429 | NPC311658 |
Intermediate Similarity | 0.7832 | NPC314388 |
Intermediate Similarity | 0.7832 | NPC315283 |
Intermediate Similarity | 0.7778 | NPC316008 |
Intermediate Similarity | 0.7778 | NPC313867 |
Intermediate Similarity | 0.7737 | NPC469666 |
Intermediate Similarity | 0.7724 | NPC314358 |
Intermediate Similarity | 0.7676 | NPC242159 |
Intermediate Similarity | 0.7676 | NPC313694 |
Intermediate Similarity | 0.7655 | NPC315266 |
Intermediate Similarity | 0.7634 | NPC315276 |
Intermediate Similarity | 0.7634 | NPC285926 |
Intermediate Similarity | 0.7634 | NPC14672 |
Intermediate Similarity | 0.763 | NPC6975 |
Intermediate Similarity | 0.7613 | NPC61004 |
Intermediate Similarity | 0.7537 | NPC200964 |
Intermediate Similarity | 0.7533 | NPC56685 |
Intermediate Similarity | 0.7533 | NPC473341 |
Intermediate Similarity | 0.7517 | NPC7817 |
Intermediate Similarity | 0.7517 | NPC475168 |
Intermediate Similarity | 0.7517 | NPC468984 |
Intermediate Similarity | 0.75 | NPC130309 |
Intermediate Similarity | 0.7481 | NPC202521 |
Intermediate Similarity | 0.7481 | NPC71684 |
Intermediate Similarity | 0.7468 | NPC475123 |
Intermediate Similarity | 0.7468 | NPC475204 |
Intermediate Similarity | 0.7466 | NPC52748 |
Intermediate Similarity | 0.745 | NPC2501 |
Intermediate Similarity | 0.7436 | NPC63931 |
Intermediate Similarity | 0.7432 | NPC16188 |
Intermediate Similarity | 0.7417 | NPC5194 |
Intermediate Similarity | 0.7417 | NPC261934 |
Intermediate Similarity | 0.7417 | NPC262166 |
Intermediate Similarity | 0.7407 | NPC476990 |
Intermediate Similarity | 0.7405 | NPC129486 |
Intermediate Similarity | 0.7368 | NPC470902 |
Intermediate Similarity | 0.7361 | NPC471265 |
Intermediate Similarity | 0.7361 | NPC471264 |
Intermediate Similarity | 0.7358 | NPC46009 |
Intermediate Similarity | 0.7357 | NPC111428 |
Intermediate Similarity | 0.7357 | NPC473322 |
Intermediate Similarity | 0.7329 | NPC165285 |
Intermediate Similarity | 0.7329 | NPC476989 |
Intermediate Similarity | 0.732 | NPC476268 |
Intermediate Similarity | 0.732 | NPC473580 |
Intermediate Similarity | 0.7313 | NPC470545 |
Intermediate Similarity | 0.7303 | NPC122590 |
Intermediate Similarity | 0.7299 | NPC252878 |
Intermediate Similarity | 0.7279 | NPC77905 |
Intermediate Similarity | 0.7267 | NPC475532 |
Intermediate Similarity | 0.7267 | NPC471820 |
Intermediate Similarity | 0.7267 | NPC471821 |
Intermediate Similarity | 0.7266 | NPC101719 |
Intermediate Similarity | 0.726 | NPC163392 |
Intermediate Similarity | 0.726 | NPC239762 |
Intermediate Similarity | 0.7259 | NPC470546 |
Intermediate Similarity | 0.7254 | NPC255447 |
Intermediate Similarity | 0.7246 | NPC46427 |
Intermediate Similarity | 0.7246 | NPC474082 |
Intermediate Similarity | 0.7246 | NPC175726 |
Intermediate Similarity | 0.7239 | NPC470544 |
Intermediate Similarity | 0.7239 | NPC239357 |
Intermediate Similarity | 0.7237 | NPC233702 |
Intermediate Similarity | 0.7237 | NPC162104 |
Intermediate Similarity | 0.7236 | NPC3371 |
Intermediate Similarity | 0.7234 | NPC311753 |
Intermediate Similarity | 0.7226 | NPC326349 |
Intermediate Similarity | 0.7226 | NPC323336 |
Intermediate Similarity | 0.7222 | NPC17698 |
Intermediate Similarity | 0.7211 | NPC263493 |
Intermediate Similarity | 0.7211 | NPC269398 |
Intermediate Similarity | 0.7208 | NPC244509 |
Intermediate Similarity | 0.72 | NPC145113 |
Intermediate Similarity | 0.72 | NPC225648 |
Intermediate Similarity | 0.72 | NPC329761 |
Intermediate Similarity | 0.7194 | NPC222466 |
Intermediate Similarity | 0.7192 | NPC92784 |
Intermediate Similarity | 0.7192 | NPC470884 |
Intermediate Similarity | 0.7192 | NPC178662 |
Intermediate Similarity | 0.7192 | NPC476133 |
Intermediate Similarity | 0.7192 | NPC132636 |
Intermediate Similarity | 0.7192 | NPC98424 |
Intermediate Similarity | 0.719 | NPC202198 |
Intermediate Similarity | 0.7183 | NPC300315 |
Intermediate Similarity | 0.7181 | NPC209509 |
Intermediate Similarity | 0.7181 | NPC5620 |
Intermediate Similarity | 0.7162 | NPC161069 |
Intermediate Similarity | 0.716 | NPC137627 |
Intermediate Similarity | 0.7143 | NPC274198 |
Intermediate Similarity | 0.7143 | NPC48202 |
Intermediate Similarity | 0.7143 | NPC276506 |
Intermediate Similarity | 0.7143 | NPC198254 |
Intermediate Similarity | 0.7134 | NPC114806 |
Intermediate Similarity | 0.7134 | NPC475544 |
Intermediate Similarity | 0.7134 | NPC469243 |
Intermediate Similarity | 0.7133 | NPC81026 |
Intermediate Similarity | 0.7132 | NPC327481 |
Intermediate Similarity | 0.7125 | NPC107938 |
Intermediate Similarity | 0.7125 | NPC328649 |
Intermediate Similarity | 0.7125 | NPC294516 |
Intermediate Similarity | 0.7123 | NPC127741 |
Intermediate Similarity | 0.7117 | NPC471165 |
Intermediate Similarity | 0.7117 | NPC26108 |
Intermediate Similarity | 0.7115 | NPC297145 |
Intermediate Similarity | 0.7115 | NPC324850 |
Intermediate Similarity | 0.7115 | NPC197743 |
Intermediate Similarity | 0.7114 | NPC476978 |
Intermediate Similarity | 0.7105 | NPC13470 |
Intermediate Similarity | 0.7103 | NPC141050 |
Intermediate Similarity | 0.7103 | NPC248283 |
Intermediate Similarity | 0.7099 | NPC89831 |
Intermediate Similarity | 0.7097 | NPC469903 |
Intermediate Similarity | 0.709 | NPC33742 |
Intermediate Similarity | 0.7089 | NPC241794 |
Intermediate Similarity | 0.7083 | NPC246079 |
Intermediate Similarity | 0.7071 | NPC22746 |
Intermediate Similarity | 0.707 | NPC244336 |
Intermediate Similarity | 0.707 | NPC24617 |
Intermediate Similarity | 0.7067 | NPC266741 |
Intermediate Similarity | 0.7067 | NPC322878 |
Intermediate Similarity | 0.7067 | NPC471680 |
Intermediate Similarity | 0.7063 | NPC200589 |
Intermediate Similarity | 0.7059 | NPC473491 |
Intermediate Similarity | 0.7055 | NPC273755 |
Intermediate Similarity | 0.7055 | NPC306804 |
Intermediate Similarity | 0.705 | NPC27581 |
Intermediate Similarity | 0.7034 | NPC287401 |
Intermediate Similarity | 0.7031 | NPC164859 |
Intermediate Similarity | 0.7025 | NPC469902 |
Intermediate Similarity | 0.7021 | NPC4974 |
Intermediate Similarity | 0.702 | NPC262077 |
Intermediate Similarity | 0.7015 | NPC35850 |
Intermediate Similarity | 0.7015 | NPC276949 |
Intermediate Similarity | 0.7006 | NPC473404 |
Intermediate Similarity | 0.7 | NPC223207 |
Intermediate Similarity | 0.7 | NPC472923 |
Remote Similarity | 0.6993 | NPC254798 |
Remote Similarity | 0.6993 | NPC129666 |
Remote Similarity | 0.6992 | NPC329011 |
Remote Similarity | 0.6988 | NPC269750 |
Remote Similarity | 0.6988 | NPC194671 |
Remote Similarity | 0.6975 | NPC280022 |
Remote Similarity | 0.6975 | NPC473000 |
Remote Similarity | 0.6974 | NPC138775 |
Remote Similarity | 0.6974 | NPC128237 |
Remote Similarity | 0.6974 | NPC83790 |
Remote Similarity | 0.697 | NPC196243 |
Remote Similarity | 0.697 | NPC50016 |
Remote Similarity | 0.6959 | NPC89489 |
Remote Similarity | 0.6957 | NPC290755 |
Remote Similarity | 0.6957 | NPC471771 |
Remote Similarity | 0.6957 | NPC304074 |
Remote Similarity | 0.6953 | NPC318154 |
Remote Similarity | 0.6944 | NPC325651 |
Remote Similarity | 0.694 | NPC474584 |
Remote Similarity | 0.6939 | NPC476102 |
Remote Similarity | 0.6939 | NPC90194 |
Remote Similarity | 0.6939 | NPC475598 |
Remote Similarity | 0.6939 | NPC151706 |
Remote Similarity | 0.6939 | NPC49577 |
Remote Similarity | 0.6939 | NPC293377 |
Remote Similarity | 0.6939 | NPC474855 |
Remote Similarity | 0.6939 | NPC260045 |
Remote Similarity | 0.6939 | NPC118099 |
Remote Similarity | 0.6939 | NPC79465 |
Remote Similarity | 0.6939 | NPC273907 |
Remote Similarity | 0.6939 | NPC9687 |
Remote Similarity | 0.6939 | NPC76785 |
Remote Similarity | 0.6939 | NPC474811 |
Remote Similarity | 0.6939 | NPC474787 |
Remote Similarity | 0.6939 | NPC475318 |
Remote Similarity | 0.6933 | NPC40234 |
Remote Similarity | 0.6928 | NPC240848 |
Remote Similarity | 0.6923 | NPC210950 |
Remote Similarity | 0.6923 | NPC67043 |
Remote Similarity | 0.6923 | NPC199738 |
Remote Similarity | 0.6923 | NPC39431 |
Remote Similarity | 0.6917 | NPC319579 |
Remote Similarity | 0.6914 | NPC302597 |
Remote Similarity | 0.6914 | NPC141957 |
Remote Similarity | 0.6913 | NPC476259 |
Remote Similarity | 0.6909 | NPC477462 |
Remote Similarity | 0.6909 | NPC155506 |
Remote Similarity | 0.6909 | NPC159767 |
Remote Similarity | 0.6909 | NPC473402 |
Remote Similarity | 0.6909 | NPC279871 |
Remote Similarity | 0.6905 | NPC477637 |
Remote Similarity | 0.6903 | NPC300443 |
Remote Similarity | 0.6894 | NPC189116 |
Remote Similarity | 0.6892 | NPC109580 |
Remote Similarity | 0.6892 | NPC68865 |
Remote Similarity | 0.689 | NPC328494 |
Remote Similarity | 0.689 | NPC230611 |
Remote Similarity | 0.6886 | NPC45037 |
Remote Similarity | 0.6884 | NPC220698 |
Remote Similarity | 0.6882 | NPC299806 |
Remote Similarity | 0.6871 | NPC474473 |
Remote Similarity | 0.6867 | NPC168113 |
Remote Similarity | 0.6855 | NPC62104 |
Remote Similarity | 0.6855 | NPC1390 |
TTD   | DNCL001805 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 16735266 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 291.12 |
ALogP   | -2.5039 |
MLogP   | 2.23 |
XLogP   | -1.018 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 8 |
TPSA   | 116.22 |
RO5 Violation   | 0 |