Drug Information

Drug ID:  NPD7630
Drug Name:  Retaspimycin
Molecular Formula:  C31H45N3O8
Canonical SMILES:  C=CCNc1c(O)cc2c(c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)/[C@@H]([C@H](/C=CC=C(C(=N2)O)/C)OC)OC(=N)O)O
Standard InCHI:  InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Standard InCHIKey:  OAKGNIRUXAZDQF-TXHRRWQRSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7630

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 0.8457 NPC225381
Intermediate Similarity 0.8057 NPC72291
Intermediate Similarity 0.779 NPC310894
Intermediate Similarity 0.7611 NPC139506
Intermediate Similarity 0.7611 NPC292143
Intermediate Similarity 0.7143 NPC101372
Intermediate Similarity 0.7015 NPC472191
Intermediate Similarity 0.7011 NPC469428
Intermediate Similarity 0.7005 NPC295287
Remote Similarity 0.697 NPC474059
Remote Similarity 0.6968 NPC238430
Remote Similarity 0.6963 NPC95412
Remote Similarity 0.6961 NPC472329
Remote Similarity 0.6961 NPC472330
Remote Similarity 0.6947 NPC83241
Remote Similarity 0.6885 NPC184161
Remote Similarity 0.6839 NPC473432
Remote Similarity 0.6791 NPC291359
Remote Similarity 0.6789 NPC19555
Remote Similarity 0.6768 NPC477391
Remote Similarity 0.6766 NPC470483
Remote Similarity 0.6763 NPC1464
Remote Similarity 0.6744 NPC314552
Remote Similarity 0.6737 NPC70172
Remote Similarity 0.6735 NPC70092
Remote Similarity 0.6719 NPC257354
Remote Similarity 0.6702 NPC160931
Remote Similarity 0.6702 NPC37205
Remote Similarity 0.67 NPC470485
Remote Similarity 0.67 NPC78284
Remote Similarity 0.6699 NPC473422
Remote Similarity 0.6686 NPC208757
Remote Similarity 0.6682 NPC469592
Remote Similarity 0.6682 NPC471080
Remote Similarity 0.6682 NPC18348
Remote Similarity 0.6667 NPC168153
Remote Similarity 0.6651 NPC477160
Remote Similarity 0.6636 NPC469594
Remote Similarity 0.6633 NPC477392
Remote Similarity 0.6633 NPC315934
Remote Similarity 0.6629 NPC166667
Remote Similarity 0.6618 NPC317727
Remote Similarity 0.6613 NPC219383
Remote Similarity 0.6611 NPC314113
Remote Similarity 0.6603 NPC66815
Remote Similarity 0.6602 NPC161804
Remote Similarity 0.6602 NPC316282
Remote Similarity 0.6577 NPC202503
Remote Similarity 0.6577 NPC200888
Remote Similarity 0.6573 NPC469589
Remote Similarity 0.657 NPC138615
Remote Similarity 0.657 NPC218733
Remote Similarity 0.657 NPC265642
Remote Similarity 0.657 NPC132874
Remote Similarity 0.6567 NPC33902
Remote Similarity 0.6567 NPC276674
Remote Similarity 0.6567 NPC262725
Remote Similarity 0.6566 NPC478032
Remote Similarity 0.6564 NPC17160
Remote Similarity 0.6564 NPC313720
Remote Similarity 0.656 NPC173080
Remote Similarity 0.6558 NPC316981
Remote Similarity 0.6557 NPC193777
Remote Similarity 0.6555 NPC232600
Remote Similarity 0.6553 NPC472193
Remote Similarity 0.6553 NPC303214
Remote Similarity 0.6553 NPC162653
Remote Similarity 0.655 NPC320394
Remote Similarity 0.6549 NPC473182
Remote Similarity 0.6548 NPC477187
Remote Similarity 0.6547 NPC473185
Remote Similarity 0.6545 NPC315498
Remote Similarity 0.6545 NPC85651
Remote Similarity 0.6545 NPC230942
Remote Similarity 0.6544 NPC477110
Remote Similarity 0.654 NPC14339
Remote Similarity 0.6538 NPC128823
Remote Similarity 0.6535 NPC473183
Remote Similarity 0.6534 NPC476687
Remote Similarity 0.6534 NPC476685
Remote Similarity 0.6534 NPC313466
Remote Similarity 0.6534 NPC476689
Remote Similarity 0.653 NPC108826
Remote Similarity 0.653 NPC473179
Remote Similarity 0.6522 NPC70956
Remote Similarity 0.6522 NPC153042
Remote Similarity 0.6522 NPC243834
Remote Similarity 0.652 NPC28510
Remote Similarity 0.652 NPC203628
Remote Similarity 0.652 NPC473184
Remote Similarity 0.6517 NPC42591
Remote Similarity 0.6515 NPC474815
Remote Similarity 0.6515 NPC72980
Remote Similarity 0.6507 NPC249040
Remote Similarity 0.6502 NPC320088
Remote Similarity 0.6502 NPC477186
Remote Similarity 0.65 NPC272375
Remote Similarity 0.6495 NPC33507
Remote Similarity 0.6495 NPC209769
Remote Similarity 0.6495 NPC168250
Remote Similarity 0.6493 NPC473460
Remote Similarity 0.6488 NPC137096
Remote Similarity 0.6485 NPC314573
Remote Similarity 0.6481 NPC470482
Remote Similarity 0.6481 NPC470481
Remote Similarity 0.6481 NPC203168
Remote Similarity 0.6478 NPC41501
Remote Similarity 0.6471 NPC474904
Remote Similarity 0.6468 NPC471531
Remote Similarity 0.6462 NPC471778
Remote Similarity 0.6453 NPC46580
Remote Similarity 0.6452 NPC162530
Remote Similarity 0.6449 NPC475910
Remote Similarity 0.6445 NPC199277
Remote Similarity 0.6445 NPC311357
Remote Similarity 0.6445 NPC135887
Remote Similarity 0.6442 NPC474188
Remote Similarity 0.6436 NPC476742
Remote Similarity 0.6436 NPC94943
Remote Similarity 0.6432 NPC246140
Remote Similarity 0.6432 NPC274002
Remote Similarity 0.6432 NPC472331
Remote Similarity 0.6432 NPC195787
Remote Similarity 0.6432 NPC476106
Remote Similarity 0.6432 NPC287152
Remote Similarity 0.6432 NPC126515
Remote Similarity 0.6429 NPC85482
Remote Similarity 0.6425 NPC132642
Remote Similarity 0.6425 NPC274268
Remote Similarity 0.6421 NPC10875
Remote Similarity 0.6421 NPC10730
Remote Similarity 0.6413 NPC472103
Remote Similarity 0.6409 NPC134702
Remote Similarity 0.6406 NPC119722
Remote Similarity 0.6406 NPC127996
Remote Similarity 0.6402 NPC476741
Remote Similarity 0.64 NPC110151
Remote Similarity 0.64 NPC283999
Remote Similarity 0.6398 NPC214368
Remote Similarity 0.6396 NPC477185
Remote Similarity 0.6396 NPC259545
Remote Similarity 0.6396 NPC474409
Remote Similarity 0.6396 NPC73280
Remote Similarity 0.6394 NPC251090
Remote Similarity 0.6393 NPC142901
Remote Similarity 0.6393 NPC288349
Remote Similarity 0.6391 NPC314702
Remote Similarity 0.639 NPC5630
Remote Similarity 0.639 NPC106833
Remote Similarity 0.639 NPC469497
Remote Similarity 0.6389 NPC11464
Remote Similarity 0.6389 NPC219664
Remote Similarity 0.6386 NPC190007
Remote Similarity 0.6386 NPC179704
Remote Similarity 0.6385 NPC470484
Remote Similarity 0.6381 NPC212163
Remote Similarity 0.6376 NPC266931
Remote Similarity 0.6368 NPC148124
Remote Similarity 0.6364 NPC476743
Remote Similarity 0.6364 NPC314948
Remote Similarity 0.636 NPC185172
Remote Similarity 0.6356 NPC285254
Remote Similarity 0.6355 NPC304183
Remote Similarity 0.6355 NPC474145
Remote Similarity 0.6355 NPC314002
Remote Similarity 0.6355 NPC275132
Remote Similarity 0.6355 NPC475841
Remote Similarity 0.6351 NPC127178
Remote Similarity 0.6351 NPC315957
Remote Similarity 0.635 NPC232340
Remote Similarity 0.6349 NPC153769
Remote Similarity 0.6347 NPC2905
Remote Similarity 0.6347 NPC148391
Remote Similarity 0.6346 NPC326634
Remote Similarity 0.6346 NPC243626
Remote Similarity 0.6346 NPC230313
Remote Similarity 0.6341 NPC217294
Remote Similarity 0.6341 NPC246700
Remote Similarity 0.6341 NPC128751
Remote Similarity 0.6337 NPC212535
Remote Similarity 0.6335 NPC2295
Remote Similarity 0.6335 NPC477564
Remote Similarity 0.6332 NPC225857
Remote Similarity 0.6332 NPC194724
Remote Similarity 0.633 NPC48353
Remote Similarity 0.633 NPC476744
Remote Similarity 0.6327 NPC248903
Remote Similarity 0.6326 NPC88008
Remote Similarity 0.6324 NPC171171
Remote Similarity 0.6324 NPC476250
Remote Similarity 0.6323 NPC76478
Remote Similarity 0.6323 NPC99724
Remote Similarity 0.6323 NPC118189
Remote Similarity 0.6323 NPC7560
Remote Similarity 0.6321 NPC295676
Remote Similarity 0.6321 NPC469732
Remote Similarity 0.6318 NPC39822
Remote Similarity 0.6318 NPC166169
Remote Similarity 0.6316 NPC227033
Remote Similarity 0.6313 NPC269449

Drug Structure

External Identifiers

TTD   DNCL002641
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11534420
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  587.32
ALogP  2.14
MLogP  3.66
XLogP  3.278
HDA  9
HBD  7
Rotatable Bonds  18
TPSA  177.08
RO5 Violation  1