Drug Information

Drug ID:  NPD7861
Drug Name:  TR-14531
Molecular Formula:  C34H34N2O7S
Canonical SMILES:  COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)N=C([C@H]1C[C@@H](CN1S(=O)(=O)c1ccccc1)c1ccccc1)O)OC
Standard InCHI:  InChI=1S/C34H34N2O7S/c1-42-30-14-9-15-31(43-2)32(30)25-18-16-23(17-19-25)20-28(34(38)39)35-33(37)29-21-26(24-10-5-3-6-11-24)22-36(29)44(40,41)27-12-7-4-8-13-27/h3-19,26,28-29H,20-22H2,1-2H3,(H,35,37)(H,38,39)/t26-,28-,29+/m0/s1
Standard InCHIKey:  YQQUBIXUFFJEJC-PIZZNKLWSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7861

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
Intermediate Similarity 0.712 NPC206736
Intermediate Similarity 0.712 NPC195766
Intermediate Similarity 0.7085 NPC471563
Intermediate Similarity 0.7072 NPC265473
Intermediate Similarity 0.7072 NPC276665
Intermediate Similarity 0.7056 NPC29531
Remote Similarity 0.6995 NPC469689
Remote Similarity 0.6995 NPC471031
Remote Similarity 0.698 NPC477527
Remote Similarity 0.6977 NPC244866
Remote Similarity 0.6971 NPC293347
Remote Similarity 0.6957 NPC56635
Remote Similarity 0.695 NPC476565
Remote Similarity 0.6935 NPC470642
Remote Similarity 0.6931 NPC281629
Remote Similarity 0.6919 NPC319320
Remote Similarity 0.6919 NPC287757
Remote Similarity 0.69 NPC223236
Remote Similarity 0.69 NPC259350
Remote Similarity 0.6862 NPC472923
Remote Similarity 0.6862 NPC271388
Remote Similarity 0.6862 NPC205255
Remote Similarity 0.6862 NPC119649
Remote Similarity 0.6862 NPC230956
Remote Similarity 0.6862 NPC235143
Remote Similarity 0.685 NPC473378
Remote Similarity 0.685 NPC473407
Remote Similarity 0.6832 NPC59827
Remote Similarity 0.6832 NPC184933
Remote Similarity 0.6828 NPC123323
Remote Similarity 0.6828 NPC107602
Remote Similarity 0.6825 NPC254700
Remote Similarity 0.6825 NPC80759
Remote Similarity 0.6825 NPC79402
Remote Similarity 0.6809 NPC221864
Remote Similarity 0.6806 NPC474858
Remote Similarity 0.6789 NPC328649
Remote Similarity 0.6788 NPC164608
Remote Similarity 0.6786 NPC329816
Remote Similarity 0.6784 NPC4910
Remote Similarity 0.6782 NPC471517
Remote Similarity 0.6782 NPC470392
Remote Similarity 0.6777 NPC14390
Remote Similarity 0.6776 NPC233702
Remote Similarity 0.6774 NPC207675
Remote Similarity 0.6774 NPC212699
Remote Similarity 0.6769 NPC475421
Remote Similarity 0.6766 NPC477526
Remote Similarity 0.6765 NPC234318
Remote Similarity 0.6758 NPC132771
Remote Similarity 0.674 NPC247298
Remote Similarity 0.674 NPC16188
Remote Similarity 0.6737 NPC313375
Remote Similarity 0.6737 NPC314725
Remote Similarity 0.6736 NPC474881
Remote Similarity 0.6733 NPC41122
Remote Similarity 0.6733 NPC318805
Remote Similarity 0.6721 NPC471473
Remote Similarity 0.6721 NPC471523
Remote Similarity 0.6721 NPC324081
Remote Similarity 0.6721 NPC471524
Remote Similarity 0.6719 NPC56887
Remote Similarity 0.6719 NPC90984
Remote Similarity 0.6719 NPC223077
Remote Similarity 0.6719 NPC193853
Remote Similarity 0.6717 NPC195538
Remote Similarity 0.6717 NPC257269
Remote Similarity 0.6716 NPC149962
Remote Similarity 0.6714 NPC79130
Remote Similarity 0.6702 NPC473502
Remote Similarity 0.6701 NPC159767
Remote Similarity 0.6701 NPC155506
Remote Similarity 0.67 NPC329731
Remote Similarity 0.6683 NPC144314
Remote Similarity 0.6683 NPC476202
Remote Similarity 0.6667 NPC40496
Remote Similarity 0.6667 NPC470112
Remote Similarity 0.6667 NPC470903
Remote Similarity 0.6667 NPC208280
Remote Similarity 0.6667 NPC167763
Remote Similarity 0.6667 NPC127402
Remote Similarity 0.6667 NPC245974
Remote Similarity 0.6667 NPC119068
Remote Similarity 0.6667 NPC99723
Remote Similarity 0.6667 NPC470936
Remote Similarity 0.6667 NPC209377
Remote Similarity 0.665 NPC50548
Remote Similarity 0.665 NPC32064
Remote Similarity 0.6649 NPC475348
Remote Similarity 0.6649 NPC137627
Remote Similarity 0.6649 NPC261271
Remote Similarity 0.6634 NPC308709
Remote Similarity 0.6634 NPC469437
Remote Similarity 0.6634 NPC64140
Remote Similarity 0.6634 NPC174122
Remote Similarity 0.6633 NPC473562
Remote Similarity 0.6633 NPC474051
Remote Similarity 0.6633 NPC230276
Remote Similarity 0.6632 NPC476200
Remote Similarity 0.6632 NPC68328
Remote Similarity 0.6632 NPC196091
Remote Similarity 0.6632 NPC192258
Remote Similarity 0.6632 NPC7393
Remote Similarity 0.6632 NPC329717
Remote Similarity 0.6618 NPC123859
Remote Similarity 0.6617 NPC249996
Remote Similarity 0.6615 NPC473402
Remote Similarity 0.6615 NPC26108
Remote Similarity 0.6613 NPC152233
Remote Similarity 0.6612 NPC313414
Remote Similarity 0.66 NPC299806
Remote Similarity 0.66 NPC315542
Remote Similarity 0.6598 NPC89831
Remote Similarity 0.6598 NPC230611
Remote Similarity 0.6591 NPC470846
Remote Similarity 0.6591 NPC473309
Remote Similarity 0.6588 NPC475768
Remote Similarity 0.6587 NPC242728
Remote Similarity 0.6585 NPC85381
Remote Similarity 0.6584 NPC474009
Remote Similarity 0.6584 NPC234069
Remote Similarity 0.6579 NPC125709
Remote Similarity 0.6579 NPC292385
Remote Similarity 0.6562 NPC179250
Remote Similarity 0.6562 NPC50380
Remote Similarity 0.6561 NPC252156
Remote Similarity 0.6559 NPC202198
Remote Similarity 0.6552 NPC283207
Remote Similarity 0.6552 NPC296712
Remote Similarity 0.655 NPC286119
Remote Similarity 0.6548 NPC329992
Remote Similarity 0.6546 NPC174311
Remote Similarity 0.6545 NPC329640
Remote Similarity 0.6537 NPC24260
Remote Similarity 0.6535 NPC16357
Remote Similarity 0.6535 NPC302245
Remote Similarity 0.6535 NPC95426
Remote Similarity 0.6533 NPC309692
Remote Similarity 0.6532 NPC475624
Remote Similarity 0.6531 NPC476227
Remote Similarity 0.6531 NPC471165
Remote Similarity 0.6522 NPC9373
Remote Similarity 0.652 NPC28510
Remote Similarity 0.6519 NPC83289
Remote Similarity 0.6519 NPC212850
Remote Similarity 0.6519 NPC189724
Remote Similarity 0.6517 NPC54654
Remote Similarity 0.6517 NPC217748
Remote Similarity 0.6517 NPC311973
Remote Similarity 0.6517 NPC290005
Remote Similarity 0.6517 NPC239824
Remote Similarity 0.6517 NPC49075
Remote Similarity 0.6517 NPC285931
Remote Similarity 0.6517 NPC258657
Remote Similarity 0.6517 NPC90998
Remote Similarity 0.6517 NPC15414
Remote Similarity 0.6517 NPC42663
Remote Similarity 0.6517 NPC229373
Remote Similarity 0.6517 NPC181796
Remote Similarity 0.6517 NPC30779
Remote Similarity 0.6517 NPC271013
Remote Similarity 0.6517 NPC182052
Remote Similarity 0.6517 NPC73492
Remote Similarity 0.6517 NPC185639
Remote Similarity 0.6517 NPC223690
Remote Similarity 0.6517 NPC299990
Remote Similarity 0.6517 NPC279228
Remote Similarity 0.6517 NPC251735
Remote Similarity 0.6517 NPC328155
Remote Similarity 0.6517 NPC104196
Remote Similarity 0.6517 NPC8836
Remote Similarity 0.6517 NPC222661
Remote Similarity 0.6517 NPC290582
Remote Similarity 0.6517 NPC138083
Remote Similarity 0.6517 NPC7715
Remote Similarity 0.6513 NPC150879
Remote Similarity 0.651 NPC36077
Remote Similarity 0.6508 NPC476553
Remote Similarity 0.6508 NPC476552
Remote Similarity 0.6508 NPC476551
Remote Similarity 0.6507 NPC475654
Remote Similarity 0.6505 NPC25844
Remote Similarity 0.6502 NPC124626
Remote Similarity 0.6502 NPC65312
Remote Similarity 0.6502 NPC139783
Remote Similarity 0.65 NPC471526
Remote Similarity 0.65 NPC141717
Remote Similarity 0.6497 NPC10908
Remote Similarity 0.6497 NPC317439
Remote Similarity 0.6497 NPC198075
Remote Similarity 0.6497 NPC115284
Remote Similarity 0.6497 NPC231371
Remote Similarity 0.6497 NPC63646
Remote Similarity 0.6497 NPC198498
Remote Similarity 0.6497 NPC276890
Remote Similarity 0.6497 NPC76682
Remote Similarity 0.6497 NPC317145
Remote Similarity 0.6497 NPC227060
Remote Similarity 0.6497 NPC477115
Remote Similarity 0.6495 NPC46990

Drug Structure

External Identifiers

TTD   DIB011560
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  614.21
ALogP  -1.6522
MLogP  4.1
XLogP  8.923
HDA  7
HBD  2
Rotatable Bonds  15
TPSA  134.11
RO5 Violation  2