Drug ID:   | NPD9598 |
Drug Name:   | ABT-202 |
Molecular Formula:   | C9H13N3 |
Canonical SMILES:   | N[C@@H]1CCN(C1)c1cccnc1 |
Standard InCHI:   | InChI=1S/C9H13N3/c10-8-3-5-12(7-8)9-2-1-4-11-6-9/h1-2,4,6,8H,3,5,7,10H2/t8-/m1/s1 |
Standard InCHIKey:   | LVGMMVAWLISWJD-MRVPVSSYSA-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 | 0.8629 | NPC27740 |
Intermediate Similarity | 0.8387 | NPC265605 |
Intermediate Similarity | 0.8387 | NPC182570 |
Intermediate Similarity | 0.8387 | NPC48564 |
Intermediate Similarity | 0.8246 | NPC83987 |
Intermediate Similarity | 0.8136 | NPC231655 |
Intermediate Similarity | 0.8125 | NPC146373 |
Intermediate Similarity | 0.8125 | NPC166424 |
Intermediate Similarity | 0.8125 | NPC245244 |
Intermediate Similarity | 0.7903 | NPC84268 |
Intermediate Similarity | 0.7872 | NPC469811 |
Intermediate Similarity | 0.7833 | NPC76540 |
Intermediate Similarity | 0.7817 | NPC321911 |
Intermediate Similarity | 0.7801 | NPC63545 |
Intermediate Similarity | 0.7787 | NPC27802 |
Intermediate Similarity | 0.7754 | NPC110126 |
Intermediate Similarity | 0.7746 | NPC201380 |
Intermediate Similarity | 0.7746 | NPC179787 |
Intermediate Similarity | 0.7737 | NPC105127 |
Intermediate Similarity | 0.7687 | NPC282398 |
Intermediate Similarity | 0.7664 | NPC96102 |
Intermediate Similarity | 0.7661 | NPC235843 |
Intermediate Similarity | 0.7655 | NPC325903 |
Intermediate Similarity | 0.7638 | NPC240136 |
Intermediate Similarity | 0.7638 | NPC471402 |
Intermediate Similarity | 0.7638 | NPC297486 |
Intermediate Similarity | 0.763 | NPC82295 |
Intermediate Similarity | 0.7626 | NPC73767 |
Intermediate Similarity | 0.7609 | NPC84911 |
Intermediate Similarity | 0.7537 | NPC89490 |
Intermediate Similarity | 0.7536 | NPC29886 |
Intermediate Similarity | 0.7536 | NPC261195 |
Intermediate Similarity | 0.7518 | NPC476454 |
Intermediate Similarity | 0.7482 | NPC65408 |
Intermediate Similarity | 0.7481 | NPC329896 |
Intermediate Similarity | 0.7481 | NPC475105 |
Intermediate Similarity | 0.7481 | NPC475090 |
Intermediate Similarity | 0.746 | NPC473901 |
Intermediate Similarity | 0.7447 | NPC469779 |
Intermediate Similarity | 0.7447 | NPC469780 |
Intermediate Similarity | 0.7447 | NPC469767 |
Intermediate Similarity | 0.7447 | NPC469784 |
Intermediate Similarity | 0.7447 | NPC469768 |
Intermediate Similarity | 0.7447 | NPC469783 |
Intermediate Similarity | 0.7447 | NPC279081 |
Intermediate Similarity | 0.7447 | NPC469761 |
Intermediate Similarity | 0.7442 | NPC91958 |
Intermediate Similarity | 0.7424 | NPC46358 |
Intermediate Similarity | 0.7417 | NPC317105 |
Intermediate Similarity | 0.741 | NPC325252 |
Intermediate Similarity | 0.7402 | NPC143156 |
Intermediate Similarity | 0.74 | NPC122141 |
Intermediate Similarity | 0.74 | NPC470204 |
Intermediate Similarity | 0.7397 | NPC40070 |
Intermediate Similarity | 0.7394 | NPC469766 |
Intermediate Similarity | 0.7383 | NPC236711 |
Intermediate Similarity | 0.7379 | NPC470111 |
Intermediate Similarity | 0.7372 | NPC324611 |
Intermediate Similarity | 0.7372 | NPC471322 |
Intermediate Similarity | 0.7372 | NPC101165 |
Intermediate Similarity | 0.7368 | NPC476322 |
Intermediate Similarity | 0.7351 | NPC470203 |
Intermediate Similarity | 0.7343 | NPC190296 |
Intermediate Similarity | 0.7338 | NPC198988 |
Intermediate Similarity | 0.7324 | NPC115611 |
Intermediate Similarity | 0.7324 | NPC230002 |
Intermediate Similarity | 0.7311 | NPC213774 |
Intermediate Similarity | 0.7308 | NPC143603 |
Intermediate Similarity | 0.7303 | NPC478184 |
Intermediate Similarity | 0.7293 | NPC290094 |
Intermediate Similarity | 0.7254 | NPC88097 |
Intermediate Similarity | 0.7241 | NPC314372 |
Intermediate Similarity | 0.7241 | NPC159856 |
Intermediate Similarity | 0.7237 | NPC225018 |
Intermediate Similarity | 0.7234 | NPC150259 |
Intermediate Similarity | 0.723 | NPC470233 |
Intermediate Similarity | 0.7219 | NPC56765 |
Intermediate Similarity | 0.7206 | NPC471313 |
Intermediate Similarity | 0.7206 | NPC471311 |
Intermediate Similarity | 0.7192 | NPC143872 |
Intermediate Similarity | 0.7192 | NPC288838 |
Intermediate Similarity | 0.7183 | NPC104049 |
Intermediate Similarity | 0.7179 | NPC82331 |
Intermediate Similarity | 0.7163 | NPC218268 |
Intermediate Similarity | 0.7152 | NPC474958 |
Intermediate Similarity | 0.7143 | NPC274229 |
Intermediate Similarity | 0.7143 | NPC471957 |
Intermediate Similarity | 0.7133 | NPC476219 |
Intermediate Similarity | 0.7133 | NPC476297 |
Intermediate Similarity | 0.7132 | NPC202957 |
Intermediate Similarity | 0.7132 | NPC135488 |
Intermediate Similarity | 0.7132 | NPC169625 |
Intermediate Similarity | 0.7124 | NPC253687 |
Intermediate Similarity | 0.7121 | NPC11863 |
Intermediate Similarity | 0.7113 | NPC314102 |
Intermediate Similarity | 0.7113 | NPC251722 |
Intermediate Similarity | 0.7105 | NPC477591 |
Intermediate Similarity | 0.7105 | NPC293487 |
Intermediate Similarity | 0.7101 | NPC476131 |
Intermediate Similarity | 0.709 | NPC329825 |
Intermediate Similarity | 0.709 | NPC56856 |
Intermediate Similarity | 0.7086 | NPC476464 |
Intermediate Similarity | 0.708 | NPC306397 |
Intermediate Similarity | 0.7067 | NPC200214 |
Intermediate Similarity | 0.705 | NPC69914 |
Intermediate Similarity | 0.7047 | NPC53947 |
Intermediate Similarity | 0.7047 | NPC24678 |
Intermediate Similarity | 0.7047 | NPC105818 |
Intermediate Similarity | 0.7044 | NPC280852 |
Intermediate Similarity | 0.7034 | NPC63157 |
Intermediate Similarity | 0.7034 | NPC196580 |
Intermediate Similarity | 0.7034 | NPC473868 |
Intermediate Similarity | 0.702 | NPC34844 |
Intermediate Similarity | 0.7007 | NPC204141 |
Intermediate Similarity | 0.7006 | NPC97343 |
Intermediate Similarity | 0.7 | NPC216713 |
Intermediate Similarity | 0.7 | NPC256893 |
Intermediate Similarity | 0.7 | NPC470823 |
Remote Similarity | 0.6993 | NPC206819 |
Remote Similarity | 0.6993 | NPC318065 |
Remote Similarity | 0.6986 | NPC20144 |
Remote Similarity | 0.6981 | NPC471579 |
Remote Similarity | 0.6972 | NPC23215 |
Remote Similarity | 0.6972 | NPC291517 |
Remote Similarity | 0.6968 | NPC478182 |
Remote Similarity | 0.6968 | NPC90723 |
Remote Similarity | 0.6966 | NPC284635 |
Remote Similarity | 0.6966 | NPC59084 |
Remote Similarity | 0.6959 | NPC316069 |
Remote Similarity | 0.6957 | NPC212125 |
Remote Similarity | 0.6954 | NPC259644 |
Remote Similarity | 0.6954 | NPC25008 |
Remote Similarity | 0.6954 | NPC141926 |
Remote Similarity | 0.6954 | NPC469760 |
Remote Similarity | 0.6954 | NPC469763 |
Remote Similarity | 0.6954 | NPC469765 |
Remote Similarity | 0.6954 | NPC469786 |
Remote Similarity | 0.6954 | NPC73952 |
Remote Similarity | 0.6923 | NPC328029 |
Remote Similarity | 0.6908 | NPC211572 |
Remote Similarity | 0.6908 | NPC75540 |
Remote Similarity | 0.6908 | NPC70922 |
Remote Similarity | 0.6908 | NPC212376 |
Remote Similarity | 0.6908 | NPC80597 |
Remote Similarity | 0.6906 | NPC313823 |
Remote Similarity | 0.6903 | NPC478185 |
Remote Similarity | 0.6897 | NPC14223 |
Remote Similarity | 0.6897 | NPC315348 |
Remote Similarity | 0.6897 | NPC32002 |
Remote Similarity | 0.6897 | NPC316811 |
Remote Similarity | 0.6894 | NPC476566 |
Remote Similarity | 0.6892 | NPC285731 |
Remote Similarity | 0.6892 | NPC86288 |
Remote Similarity | 0.6892 | NPC470440 |
Remote Similarity | 0.6887 | NPC472260 |
Remote Similarity | 0.6883 | NPC41257 |
Remote Similarity | 0.6879 | NPC478183 |
Remote Similarity | 0.6879 | NPC56233 |
Remote Similarity | 0.6875 | NPC125746 |
Remote Similarity | 0.6875 | NPC317054 |
Remote Similarity | 0.6875 | NPC472288 |
Remote Similarity | 0.6863 | NPC469785 |
Remote Similarity | 0.6857 | NPC71236 |
Remote Similarity | 0.6849 | NPC2949 |
Remote Similarity | 0.6839 | NPC215584 |
Remote Similarity | 0.6839 | NPC279918 |
Remote Similarity | 0.6839 | NPC44773 |
Remote Similarity | 0.6838 | NPC41174 |
Remote Similarity | 0.6831 | NPC330326 |
Remote Similarity | 0.6828 | NPC169433 |
Remote Similarity | 0.6818 | NPC216643 |
Remote Similarity | 0.6818 | NPC286427 |
Remote Similarity | 0.6818 | NPC469897 |
Remote Similarity | 0.6818 | NPC469762 |
Remote Similarity | 0.6812 | NPC151489 |
Remote Similarity | 0.6809 | NPC22079 |
Remote Similarity | 0.68 | NPC21605 |
Remote Similarity | 0.6795 | NPC282231 |
Remote Similarity | 0.6792 | NPC32534 |
Remote Similarity | 0.6792 | NPC91895 |
Remote Similarity | 0.6779 | NPC467188 |
Remote Similarity | 0.6774 | NPC92796 |
Remote Similarity | 0.6774 | NPC135141 |
Remote Similarity | 0.6768 | NPC307191 |
Remote Similarity | 0.6759 | NPC471312 |
Remote Similarity | 0.6731 | NPC131718 |
Remote Similarity | 0.6731 | NPC473706 |
Remote Similarity | 0.6714 | NPC165370 |
Remote Similarity | 0.671 | NPC129721 |
Remote Similarity | 0.669 | NPC216159 |
Remote Similarity | 0.669 | NPC29702 |
Remote Similarity | 0.669 | NPC315320 |
Remote Similarity | 0.6689 | NPC105811 |
Remote Similarity | 0.6688 | NPC120070 |
Remote Similarity | 0.6687 | NPC108011 |
Remote Similarity | 0.6687 | NPC194411 |
Remote Similarity | 0.6667 | NPC230869 |
Remote Similarity | 0.6667 | NPC49954 |
Remote Similarity | 0.6667 | NPC471589 |
Remote Similarity | 0.6667 | NPC49217 |
TTD   | DIB006670 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 163.11 |
ALogP   | -1.0519 |
MLogP   | 2.12 |
XLogP   | 0.408 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 2 |
TPSA   | 42.15 |
RO5 Violation   | 0 |