Drug Information

Drug ID:  NPD5928
Drug Name:  adaphostin
Molecular Formula:  C24H27NO4
Canonical SMILES:  Oc1ccc(c(c1)CNc1ccc(cc1)C(=O)OC12CC3CC(C2)CC(C1)C3)O
Standard InCHI:  InChI=1S/C24H27NO4/c26-21-5-6-22(27)19(10-21)14-25-20-3-1-18(2-4-20)23(28)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h1-6,10,15-17,25-27H,7-9,11-14H2
Standard InCHIKey:  YJZSUCFGHXQWDM-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5928

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 0.8034 NPC471778
Intermediate Similarity 0.7889 NPC474814
Intermediate Similarity 0.7889 NPC112336
Intermediate Similarity 0.7676 NPC474815
Intermediate Similarity 0.7556 NPC199737
Intermediate Similarity 0.75 NPC5630
Intermediate Similarity 0.75 NPC474059
Intermediate Similarity 0.7405 NPC469671
Intermediate Similarity 0.7405 NPC126676
Intermediate Similarity 0.7398 NPC303214
Intermediate Similarity 0.7387 NPC232600
Intermediate Similarity 0.7282 NPC203628
Intermediate Similarity 0.7212 NPC298449
Intermediate Similarity 0.7204 NPC470971
Intermediate Similarity 0.7143 NPC313293
Intermediate Similarity 0.7135 NPC204867
Intermediate Similarity 0.7135 NPC288305
Intermediate Similarity 0.7126 NPC242933
Intermediate Similarity 0.7108 NPC301292
Intermediate Similarity 0.7108 NPC313112
Intermediate Similarity 0.7101 NPC25961
Intermediate Similarity 0.7098 NPC470317
Intermediate Similarity 0.7059 NPC314098
Intermediate Similarity 0.7056 NPC144691
Intermediate Similarity 0.7045 NPC301702
Intermediate Similarity 0.7039 NPC478075
Intermediate Similarity 0.7039 NPC315829
Intermediate Similarity 0.7039 NPC222561
Intermediate Similarity 0.7033 NPC119722
Intermediate Similarity 0.701 NPC288759
Intermediate Similarity 0.7 NPC469815
Intermediate Similarity 0.7 NPC469816
Intermediate Similarity 0.7 NPC73280
Remote Similarity 0.6989 NPC475983
Remote Similarity 0.698 NPC132874
Remote Similarity 0.698 NPC138615
Remote Similarity 0.698 NPC265642
Remote Similarity 0.698 NPC218733
Remote Similarity 0.6967 NPC176113
Remote Similarity 0.6965 NPC125924
Remote Similarity 0.6954 NPC21425
Remote Similarity 0.6949 NPC472241
Remote Similarity 0.6946 NPC317727
Remote Similarity 0.6942 NPC268077
Remote Similarity 0.6938 NPC474366
Remote Similarity 0.6938 NPC269449
Remote Similarity 0.6937 NPC17160
Remote Similarity 0.6937 NPC313720
Remote Similarity 0.6935 NPC93653
Remote Similarity 0.6935 NPC22476
Remote Similarity 0.6927 NPC15987
Remote Similarity 0.6927 NPC475223
Remote Similarity 0.6927 NPC472242
Remote Similarity 0.6927 NPC1464
Remote Similarity 0.6923 NPC39679
Remote Similarity 0.6923 NPC207873
Remote Similarity 0.6923 NPC100573
Remote Similarity 0.6919 NPC329790
Remote Similarity 0.6915 NPC21483
Remote Similarity 0.6915 NPC198205
Remote Similarity 0.6912 NPC115588
Remote Similarity 0.6901 NPC126556
Remote Similarity 0.6897 NPC311054
Remote Similarity 0.6897 NPC112752
Remote Similarity 0.6893 NPC246983
Remote Similarity 0.6893 NPC207971
Remote Similarity 0.6893 NPC43477
Remote Similarity 0.6893 NPC475448
Remote Similarity 0.6891 NPC127082
Remote Similarity 0.6887 NPC118228
Remote Similarity 0.6875 NPC308943
Remote Similarity 0.6875 NPC319645
Remote Similarity 0.6863 NPC90358
Remote Similarity 0.6863 NPC107828
Remote Similarity 0.6863 NPC5374
Remote Similarity 0.6862 NPC292143
Remote Similarity 0.6862 NPC139506
Remote Similarity 0.6861 NPC154922
Remote Similarity 0.686 NPC87714
Remote Similarity 0.686 NPC475147
Remote Similarity 0.6854 NPC3207
Remote Similarity 0.6852 NPC280799
Remote Similarity 0.685 NPC28510
Remote Similarity 0.6847 NPC198390
Remote Similarity 0.6842 NPC90185
Remote Similarity 0.6839 NPC253476
Remote Similarity 0.6831 NPC314223
Remote Similarity 0.6825 NPC218303
Remote Similarity 0.6821 NPC283810
Remote Similarity 0.6814 NPC71124
Remote Similarity 0.6814 NPC17677
Remote Similarity 0.681 NPC475133
Remote Similarity 0.68 NPC151171
Remote Similarity 0.68 NPC173295
Remote Similarity 0.6796 NPC136573
Remote Similarity 0.6796 NPC146370
Remote Similarity 0.6796 NPC472329
Remote Similarity 0.6796 NPC176371
Remote Similarity 0.6796 NPC472330
Remote Similarity 0.6794 NPC198160
Remote Similarity 0.6792 NPC116178
Remote Similarity 0.6792 NPC305542
Remote Similarity 0.6789 NPC51388
Remote Similarity 0.6782 NPC203972
Remote Similarity 0.678 NPC241263
Remote Similarity 0.6773 NPC13249
Remote Similarity 0.677 NPC469450
Remote Similarity 0.6761 NPC217903
Remote Similarity 0.6761 NPC321166
Remote Similarity 0.6761 NPC30749
Remote Similarity 0.676 NPC13696
Remote Similarity 0.6746 NPC195787
Remote Similarity 0.6746 NPC300156
Remote Similarity 0.6746 NPC246140
Remote Similarity 0.6745 NPC87413
Remote Similarity 0.6745 NPC9894
Remote Similarity 0.6744 NPC473837
Remote Similarity 0.6742 NPC472243
Remote Similarity 0.6737 NPC299582
Remote Similarity 0.6736 NPC307640
Remote Similarity 0.6735 NPC298320
Remote Similarity 0.6734 NPC33902
Remote Similarity 0.6734 NPC276674
Remote Similarity 0.6733 NPC114039
Remote Similarity 0.6733 NPC206109
Remote Similarity 0.6731 NPC317572
Remote Similarity 0.6729 NPC55470
Remote Similarity 0.6728 NPC174760
Remote Similarity 0.6726 NPC301501
Remote Similarity 0.6716 NPC170333
Remote Similarity 0.6715 NPC469732
Remote Similarity 0.6714 NPC212123
Remote Similarity 0.6713 NPC184408
Remote Similarity 0.6713 NPC313582
Remote Similarity 0.6712 NPC223242
Remote Similarity 0.6711 NPC113455
Remote Similarity 0.6711 NPC469451
Remote Similarity 0.6711 NPC469452
Remote Similarity 0.6702 NPC29647
Remote Similarity 0.6701 NPC327005
Remote Similarity 0.67 NPC45850
Remote Similarity 0.67 NPC471825
Remote Similarity 0.6699 NPC133156
Remote Similarity 0.6698 NPC469928
Remote Similarity 0.6698 NPC309845
Remote Similarity 0.6697 NPC128476
Remote Similarity 0.6697 NPC7560
Remote Similarity 0.6685 NPC241392
Remote Similarity 0.6683 NPC49184
Remote Similarity 0.6683 NPC1820
Remote Similarity 0.6682 NPC474701
Remote Similarity 0.6667 NPC470343
Remote Similarity 0.6667 NPC320088
Remote Similarity 0.6667 NPC150323
Remote Similarity 0.6667 NPC472244
Remote Similarity 0.6667 NPC316405
Remote Similarity 0.6667 NPC274640
Remote Similarity 0.6667 NPC295479
Remote Similarity 0.6667 NPC220241
Remote Similarity 0.6652 NPC329932
Remote Similarity 0.6652 NPC139373
Remote Similarity 0.6652 NPC476436
Remote Similarity 0.6651 NPC150239
Remote Similarity 0.6651 NPC46990
Remote Similarity 0.6651 NPC472099
Remote Similarity 0.665 NPC234933
Remote Similarity 0.665 NPC226708
Remote Similarity 0.665 NPC5167
Remote Similarity 0.665 NPC85613
Remote Similarity 0.665 NPC100863
Remote Similarity 0.6636 NPC134702
Remote Similarity 0.6636 NPC127996
Remote Similarity 0.6635 NPC471489
Remote Similarity 0.6633 NPC477187
Remote Similarity 0.6633 NPC471742
Remote Similarity 0.663 NPC242000
Remote Similarity 0.6629 NPC316574
Remote Similarity 0.6623 NPC120239
Remote Similarity 0.6621 NPC118189
Remote Similarity 0.6621 NPC99724
Remote Similarity 0.662 NPC234772
Remote Similarity 0.6618 NPC254957
Remote Similarity 0.6618 NPC280714
Remote Similarity 0.6618 NPC212163
Remote Similarity 0.6616 NPC121400
Remote Similarity 0.6615 NPC472115
Remote Similarity 0.6615 NPC472114
Remote Similarity 0.6608 NPC131977
Remote Similarity 0.6608 NPC6786
Remote Similarity 0.6606 NPC288110
Remote Similarity 0.6606 NPC19175
Remote Similarity 0.6606 NPC223590
Remote Similarity 0.6604 NPC330683
Remote Similarity 0.6604 NPC329567
Remote Similarity 0.6601 NPC475411
Remote Similarity 0.6599 NPC472331
Remote Similarity 0.6599 NPC274002
Remote Similarity 0.6599 NPC126515
Remote Similarity 0.6593 NPC160113
Remote Similarity 0.6593 NPC476220

Drug Structure

External Identifiers

TTD   DIB001406
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  393.19
ALogP  -2.2493
MLogP  3.55
XLogP  4.941
HDA  3
HBD  3
Rotatable Bonds  8
TPSA  78.79
RO5 Violation  0