Drug Information

Drug ID:  NPD7171
Drug Name:  Relugolix
Molecular Formula:  C29H27F2N7O5S
Canonical SMILES:  CON=C(Nc1ccc(cc1)c1sc2c(c1CN(C)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccc(nn1)OC)O
Standard InCHI:  InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
Standard InCHIKey:  AOMXMOCNKJTRQP-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7171

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.


  Similar Natural Products

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
Remote Similarity 0.6598 NPC243850
Remote Similarity 0.6587 NPC257851
Remote Similarity 0.6587 NPC157931
Remote Similarity 0.6496 NPC471762
Remote Similarity 0.6496 NPC66777
Remote Similarity 0.6349 NPC323969
Remote Similarity 0.6304 NPC315822
Remote Similarity 0.6186 NPC135601
Remote Similarity 0.6186 NPC141612
Remote Similarity 0.6186 NPC17273
Remote Similarity 0.6141 NPC198401
Remote Similarity 0.6139 NPC478078
Remote Similarity 0.6117 NPC303374
Remote Similarity 0.6109 NPC220851
Remote Similarity 0.6107 NPC477516
Remote Similarity 0.6 NPC478075
Remote Similarity 0.6 NPC471155
Remote Similarity 0.6 NPC322064
Remote Similarity 0.6 NPC62995
Remote Similarity 0.5992 NPC311906
Remote Similarity 0.5976 NPC270241
Remote Similarity 0.596 NPC225400
Remote Similarity 0.5953 NPC248601
Remote Similarity 0.5936 NPC470786
Remote Similarity 0.5936 NPC472538
Remote Similarity 0.5929 NPC471304
Remote Similarity 0.5921 NPC478083
Remote Similarity 0.5918 NPC473187
Remote Similarity 0.59 NPC21429
Remote Similarity 0.5891 NPC313587
Remote Similarity 0.5891 NPC316110
Remote Similarity 0.5891 NPC315893
Remote Similarity 0.5882 NPC208522
Remote Similarity 0.5865 NPC473186
Remote Similarity 0.5862 NPC478141
Remote Similarity 0.5861 NPC475666
Remote Similarity 0.5858 NPC477549
Remote Similarity 0.5854 NPC472539
Remote Similarity 0.5854 NPC472540
Remote Similarity 0.5854 NPC470787
Remote Similarity 0.5853 NPC305984
Remote Similarity 0.5853 NPC471197
Remote Similarity 0.5852 NPC475816
Remote Similarity 0.5846 NPC75179
Remote Similarity 0.5841 NPC117032
Remote Similarity 0.583 NPC96321
Remote Similarity 0.583 NPC472542
Remote Similarity 0.583 NPC471198
Remote Similarity 0.583 NPC472541
Remote Similarity 0.5824 NPC81939
Remote Similarity 0.5821 NPC208898
Remote Similarity 0.5821 NPC39370
Remote Similarity 0.5818 NPC63971
Remote Similarity 0.5818 NPC91868
Remote Similarity 0.5817 NPC471615
Remote Similarity 0.5815 NPC101350
Remote Similarity 0.5814 NPC148183
Remote Similarity 0.5814 NPC152768
Remote Similarity 0.5811 NPC194740
Remote Similarity 0.581 NPC16249
Remote Similarity 0.5806 NPC53534
Remote Similarity 0.5805 NPC49547
Remote Similarity 0.5802 NPC216612
Remote Similarity 0.5797 NPC51854
Remote Similarity 0.5792 NPC244425
Remote Similarity 0.5792 NPC15384
Remote Similarity 0.5785 NPC472099
Remote Similarity 0.5782 NPC17437
Remote Similarity 0.5779 NPC473569
Remote Similarity 0.5778 NPC235685
Remote Similarity 0.5774 NPC222592
Remote Similarity 0.5774 NPC168486
Remote Similarity 0.5774 NPC74575
Remote Similarity 0.5772 NPC477066
Remote Similarity 0.5769 NPC473041
Remote Similarity 0.5761 NPC9729
Remote Similarity 0.5758 NPC19170
Remote Similarity 0.5754 NPC295548
Remote Similarity 0.5751 NPC477067
Remote Similarity 0.5751 NPC478082
Remote Similarity 0.5751 NPC478081
Remote Similarity 0.5746 NPC474192
Remote Similarity 0.5746 NPC475720
Remote Similarity 0.5746 NPC196718
Remote Similarity 0.5744 NPC133003
Remote Similarity 0.5736 NPC473006
Remote Similarity 0.5735 NPC329982
Remote Similarity 0.573 NPC116622
Remote Similarity 0.573 NPC142385
Remote Similarity 0.5725 NPC285192
Remote Similarity 0.5725 NPC473105
Remote Similarity 0.5725 NPC329631
Remote Similarity 0.5725 NPC141053
Remote Similarity 0.572 NPC322482
Remote Similarity 0.572 NPC184680
Remote Similarity 0.572 NPC122436
Remote Similarity 0.5714 NPC478080
Remote Similarity 0.5709 NPC45190
Remote Similarity 0.5709 NPC315411
Remote Similarity 0.5709 NPC300156
Remote Similarity 0.5699 NPC470785
Remote Similarity 0.5699 NPC470784
Remote Similarity 0.5693 NPC297862
Remote Similarity 0.5693 NPC72905
Remote Similarity 0.5688 NPC102593
Remote Similarity 0.5687 NPC48317
Remote Similarity 0.5685 NPC230313
Remote Similarity 0.5684 NPC152620
Remote Similarity 0.568 NPC100863
Remote Similarity 0.5672 NPC470548
Remote Similarity 0.5671 NPC315061
Remote Similarity 0.5663 NPC67401
Remote Similarity 0.5663 NPC137353
Remote Similarity 0.5662 NPC470022
Remote Similarity 0.5661 NPC314659
Remote Similarity 0.566 NPC471652
Remote Similarity 0.5659 NPC87413
Remote Similarity 0.5655 NPC187145
Remote Similarity 0.5654 NPC471648
Remote Similarity 0.5649 NPC303658
Remote Similarity 0.5647 NPC471191
Remote Similarity 0.5639 NPC21638
Remote Similarity 0.5637 NPC153980
Remote Similarity 0.5637 NPC6865
Remote Similarity 0.5637 NPC264176
Remote Similarity 0.5636 NPC478012
Remote Similarity 0.5636 NPC478011
Remote Similarity 0.5635 NPC329793
Remote Similarity 0.5634 NPC41982
Remote Similarity 0.5629 NPC132385
Remote Similarity 0.5627 NPC269270
Remote Similarity 0.5627 NPC288987
Remote Similarity 0.5625 NPC4687
Remote Similarity 0.5625 NPC249583
Remote Similarity 0.5623 NPC244543
Remote Similarity 0.5623 NPC253987
Remote Similarity 0.562 NPC197335
Remote Similarity 0.562 NPC470020
Remote Similarity 0.5618 NPC470018
Remote Similarity 0.5616 NPC314176
Remote Similarity 0.5615 NPC471741
Remote Similarity 0.5614 NPC473329
Remote Similarity 0.5613 NPC471944
Remote Similarity 0.5612 NPC472789
Remote Similarity 0.5611 NPC27041
Remote Similarity 0.561 NPC314056
Remote Similarity 0.5609 NPC180504
Remote Similarity 0.5606 NPC272174
Remote Similarity 0.5606 NPC128115
Remote Similarity 0.5606 NPC14686
Remote Similarity 0.5606 NPC150239
Remote Similarity 0.5605 NPC473004
Remote Similarity 0.5603 NPC475910
Remote Similarity 0.5603 NPC476465
Remote Similarity 0.5603 NPC477887
Remote Similarity 0.5602 NPC476817

Drug Structure

External Identifiers

TTD   DCL000650
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10348973
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  623.18
ALogP  0.8617
MLogP  3
XLogP  5.397
HDA  9
HBD  2
Rotatable Bonds  17
TPSA  160.96
RO5 Violation  1