Drug ID:   | NPD7118 |
Drug Name:   | |
Molecular Formula:   | C28H39N7O9 |
Canonical SMILES:   | O[C@H]1C[C@@H](N(C1)C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)N=C(O)C)C(=NCC(=N[C@@H](C(=NCC(=N)O)O)C)O)O |
Standard InCHI:   | InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1 |
Standard InCHIKey:   | GFJRASPBQLDRRY-TWTQBQJDSA-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 |
---|---|---|
High Similarity | 0.932 | NPC262166 |
High Similarity | 0.906 | NPC56685 |
High Similarity | 0.902 | NPC241794 |
High Similarity | 0.8933 | NPC261934 |
High Similarity | 0.8933 | NPC202198 |
High Similarity | 0.8933 | NPC5194 |
High Similarity | 0.879 | NPC302597 |
High Similarity | 0.8742 | NPC328494 |
High Similarity | 0.8725 | NPC16188 |
High Similarity | 0.8693 | NPC476268 |
High Similarity | 0.8693 | NPC244509 |
High Similarity | 0.8679 | NPC475204 |
High Similarity | 0.8679 | NPC475123 |
High Similarity | 0.8675 | NPC473491 |
High Similarity | 0.8662 | NPC63931 |
High Similarity | 0.8634 | NPC136797 |
High Similarity | 0.8618 | NPC233702 |
High Similarity | 0.8553 | NPC141957 |
High Similarity | 0.8526 | NPC244336 |
High Similarity | 0.8509 | NPC89831 |
High Similarity | 0.8503 | NPC242159 |
High Similarity | 0.8503 | NPC313694 |
Intermediate Similarity | 0.8457 | NPC137627 |
Intermediate Similarity | 0.8438 | NPC328649 |
Intermediate Similarity | 0.8405 | NPC471165 |
Intermediate Similarity | 0.8405 | NPC26108 |
Intermediate Similarity | 0.8389 | NPC476989 |
Intermediate Similarity | 0.8385 | NPC280022 |
Intermediate Similarity | 0.8344 | NPC323336 |
Intermediate Similarity | 0.8344 | NPC326349 |
Intermediate Similarity | 0.8344 | NPC306804 |
Intermediate Similarity | 0.8313 | NPC472923 |
Intermediate Similarity | 0.8272 | NPC129486 |
Intermediate Similarity | 0.8261 | NPC61004 |
Intermediate Similarity | 0.8242 | NPC50016 |
Intermediate Similarity | 0.8221 | NPC40234 |
Intermediate Similarity | 0.8221 | NPC46009 |
Intermediate Similarity | 0.8182 | NPC17698 |
Intermediate Similarity | 0.8144 | NPC194671 |
Intermediate Similarity | 0.8144 | NPC269750 |
Intermediate Similarity | 0.8144 | NPC97526 |
Intermediate Similarity | 0.8144 | NPC119652 |
Intermediate Similarity | 0.8121 | NPC475532 |
Intermediate Similarity | 0.8121 | NPC273755 |
Intermediate Similarity | 0.8107 | NPC470903 |
Intermediate Similarity | 0.8107 | NPC167763 |
Intermediate Similarity | 0.8107 | NPC470112 |
Intermediate Similarity | 0.8101 | NPC473580 |
Intermediate Similarity | 0.8098 | NPC209463 |
Intermediate Similarity | 0.8098 | NPC107938 |
Intermediate Similarity | 0.8098 | NPC294516 |
Intermediate Similarity | 0.8095 | NPC130309 |
Intermediate Similarity | 0.8072 | NPC476227 |
Intermediate Similarity | 0.8072 | NPC165285 |
Intermediate Similarity | 0.8072 | NPC155506 |
Intermediate Similarity | 0.8072 | NPC279871 |
Intermediate Similarity | 0.8072 | NPC159767 |
Intermediate Similarity | 0.8052 | NPC81026 |
Intermediate Similarity | 0.8012 | NPC248670 |
Intermediate Similarity | 0.8012 | NPC469243 |
Intermediate Similarity | 0.8 | NPC274198 |
Intermediate Similarity | 0.8 | NPC198254 |
Intermediate Similarity | 0.7987 | NPC287401 |
Intermediate Similarity | 0.7987 | NPC266741 |
Intermediate Similarity | 0.7987 | NPC315266 |
Intermediate Similarity | 0.7962 | NPC324081 |
Intermediate Similarity | 0.7955 | NPC477638 |
Intermediate Similarity | 0.7955 | NPC477632 |
Intermediate Similarity | 0.7952 | NPC230611 |
Intermediate Similarity | 0.7941 | NPC477637 |
Intermediate Similarity | 0.7935 | NPC314358 |
Intermediate Similarity | 0.7931 | NPC61332 |
Intermediate Similarity | 0.7931 | NPC240130 |
Intermediate Similarity | 0.7929 | NPC475421 |
Intermediate Similarity | 0.7929 | NPC45037 |
Intermediate Similarity | 0.7922 | NPC315283 |
Intermediate Similarity | 0.7922 | NPC314388 |
Intermediate Similarity | 0.7919 | NPC94862 |
Intermediate Similarity | 0.7907 | NPC299806 |
Intermediate Similarity | 0.7901 | NPC475544 |
Intermediate Similarity | 0.7892 | NPC276506 |
Intermediate Similarity | 0.7871 | NPC316008 |
Intermediate Similarity | 0.7871 | NPC313867 |
Intermediate Similarity | 0.7866 | NPC223207 |
Intermediate Similarity | 0.7857 | NPC473354 |
Intermediate Similarity | 0.7857 | NPC473402 |
Intermediate Similarity | 0.7857 | NPC251439 |
Intermediate Similarity | 0.7841 | NPC477631 |
Intermediate Similarity | 0.784 | NPC287757 |
Intermediate Similarity | 0.784 | NPC319320 |
Intermediate Similarity | 0.7836 | NPC473404 |
Intermediate Similarity | 0.7829 | NPC477636 |
Intermediate Similarity | 0.7818 | NPC254700 |
Intermediate Similarity | 0.7818 | NPC471771 |
Intermediate Similarity | 0.7818 | NPC290755 |
Intermediate Similarity | 0.7818 | NPC304074 |
Intermediate Similarity | 0.7812 | NPC39431 |
Intermediate Similarity | 0.7811 | NPC196243 |
Intermediate Similarity | 0.7809 | NPC477639 |
Intermediate Similarity | 0.7809 | NPC329295 |
Intermediate Similarity | 0.7806 | NPC476978 |
Intermediate Similarity | 0.78 | NPC257390 |
Intermediate Similarity | 0.7751 | NPC158277 |
Intermediate Similarity | 0.7746 | NPC294951 |
Intermediate Similarity | 0.774 | NPC6975 |
Intermediate Similarity | 0.7712 | NPC109580 |
Intermediate Similarity | 0.7692 | NPC52748 |
Intermediate Similarity | 0.7674 | NPC153554 |
Intermediate Similarity | 0.7673 | NPC2501 |
Intermediate Similarity | 0.7671 | NPC252878 |
Intermediate Similarity | 0.7654 | NPC59827 |
Intermediate Similarity | 0.7654 | NPC184933 |
Intermediate Similarity | 0.7644 | NPC471049 |
Intermediate Similarity | 0.7644 | NPC471048 |
Intermediate Similarity | 0.7644 | NPC471050 |
Intermediate Similarity | 0.763 | NPC476321 |
Intermediate Similarity | 0.7628 | NPC91953 |
Intermediate Similarity | 0.7622 | NPC469898 |
Intermediate Similarity | 0.7619 | NPC175726 |
Intermediate Similarity | 0.7619 | NPC46427 |
Intermediate Similarity | 0.7619 | NPC474082 |
Intermediate Similarity | 0.7614 | NPC96275 |
Intermediate Similarity | 0.7614 | NPC4910 |
Intermediate Similarity | 0.7614 | NPC329731 |
Intermediate Similarity | 0.7603 | NPC202521 |
Intermediate Similarity | 0.76 | NPC469666 |
Intermediate Similarity | 0.7598 | NPC302715 |
Intermediate Similarity | 0.7586 | NPC471526 |
Intermediate Similarity | 0.7582 | NPC248283 |
Intermediate Similarity | 0.7576 | NPC469901 |
Intermediate Similarity | 0.7574 | NPC196091 |
Intermediate Similarity | 0.7571 | NPC102959 |
Intermediate Similarity | 0.7564 | NPC197921 |
Intermediate Similarity | 0.7561 | NPC197743 |
Intermediate Similarity | 0.7561 | NPC297145 |
Intermediate Similarity | 0.756 | NPC473502 |
Intermediate Similarity | 0.7557 | NPC276120 |
Intermediate Similarity | 0.7544 | NPC477462 |
Intermediate Similarity | 0.7534 | NPC476990 |
Intermediate Similarity | 0.7534 | NPC200964 |
Intermediate Similarity | 0.7531 | NPC122590 |
Intermediate Similarity | 0.7528 | NPC60516 |
Intermediate Similarity | 0.7528 | NPC51047 |
Intermediate Similarity | 0.7528 | NPC473305 |
Intermediate Similarity | 0.7528 | NPC163961 |
Intermediate Similarity | 0.7527 | NPC477527 |
Intermediate Similarity | 0.7527 | NPC477550 |
Intermediate Similarity | 0.7527 | NPC477552 |
Intermediate Similarity | 0.7516 | NPC469360 |
Intermediate Similarity | 0.7515 | NPC186617 |
Intermediate Similarity | 0.7515 | NPC66490 |
Intermediate Similarity | 0.75 | NPC471820 |
Intermediate Similarity | 0.75 | NPC240848 |
Intermediate Similarity | 0.75 | NPC138083 |
Intermediate Similarity | 0.75 | NPC471821 |
Intermediate Similarity | 0.7484 | NPC262077 |
Intermediate Similarity | 0.7484 | NPC64205 |
Intermediate Similarity | 0.7484 | NPC6570 |
Intermediate Similarity | 0.7471 | NPC39822 |
Intermediate Similarity | 0.7471 | NPC32064 |
Intermediate Similarity | 0.7471 | NPC471568 |
Intermediate Similarity | 0.7471 | NPC473693 |
Intermediate Similarity | 0.7468 | NPC141050 |
Intermediate Similarity | 0.7452 | NPC269398 |
Intermediate Similarity | 0.7452 | NPC263493 |
Intermediate Similarity | 0.7451 | NPC326966 |
Intermediate Similarity | 0.7446 | NPC477551 |
Intermediate Similarity | 0.7442 | NPC164608 |
Intermediate Similarity | 0.7436 | NPC92784 |
Intermediate Similarity | 0.7436 | NPC476133 |
Intermediate Similarity | 0.7436 | NPC470884 |
Intermediate Similarity | 0.7436 | NPC178662 |
Intermediate Similarity | 0.7436 | NPC98424 |
Intermediate Similarity | 0.7434 | NPC200589 |
Intermediate Similarity | 0.7434 | NPC325651 |
Intermediate Similarity | 0.7432 | NPC27581 |
Intermediate Similarity | 0.7421 | NPC209509 |
Intermediate Similarity | 0.7421 | NPC5620 |
Intermediate Similarity | 0.7417 | NPC319766 |
Intermediate Similarity | 0.7407 | NPC7817 |
Intermediate Similarity | 0.7407 | NPC475168 |
Intermediate Similarity | 0.7403 | NPC328763 |
Intermediate Similarity | 0.7389 | NPC48202 |
Intermediate Similarity | 0.7389 | NPC322526 |
Intermediate Similarity | 0.7386 | NPC255447 |
Intermediate Similarity | 0.7381 | NPC133470 |
Intermediate Similarity | 0.7381 | NPC191863 |
Intermediate Similarity | 0.7381 | NPC289776 |
Intermediate Similarity | 0.7374 | NPC246591 |
Intermediate Similarity | 0.7372 | NPC471264 |
Intermediate Similarity | 0.7372 | NPC471265 |
Intermediate Similarity | 0.7371 | NPC170302 |
Intermediate Similarity | 0.7371 | NPC475564 |
Intermediate Similarity | 0.7371 | NPC475409 |
Intermediate Similarity | 0.7368 | NPC473322 |
Intermediate Similarity | 0.7368 | NPC296712 |
Intermediate Similarity | 0.7347 | NPC319950 |
Intermediate Similarity | 0.7347 | NPC283760 |
Intermediate Similarity | 0.7342 | NPC150712 |
Intermediate Similarity | 0.7329 | NPC329761 |
TTD   | DIB011818 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 617.28 |
ALogP   | -4.3978 |
MLogP   | 2.78 |
XLogP   | -1.367 |
HDA   | 15 |
HBD   | 8 |
Rotatable Bonds   | 23 |
TPSA   | 255.52 |
RO5 Violation   | 3 |