NPASS drugs

Drug Information

Drug ID:	NPD5760
Drug Name:	Rostafuroxin
Molecular Formula:	C23H34O4
Canonical SMILES:	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@]2(O)c1ccoc1)C)C
Standard InCHI:	InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23-/m1/s1
Standard InCHIKey:	AEAPORIZZWBIEX-SOXOUHNGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5760

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.

Range	Similarity Score Range
0-0.1	259
0.1-0.2	1055
0.2-0.3	2063
0.3-0.4	3497
0.4-0.5	7018
0.5-0.6	7669
0.6-0.7	7066
0.7-0.8	1926
0.8-0.85	225
0.85-0.9	109
0.9-0.95	3
0.95-1	0

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
High Similarity	0.9133	NPC472654
High Similarity	0.911	NPC205765
High Similarity	0.9103	NPC165218
High Similarity	0.8981	NPC224394
High Similarity	0.8981	NPC663
High Similarity	0.8919	NPC62103
High Similarity	0.8919	NPC20578
High Similarity	0.8917	NPC472767
High Similarity	0.8912	NPC67003
High Similarity	0.8896	NPC282445
High Similarity	0.8889	NPC471437
High Similarity	0.8882	NPC470998
High Similarity	0.8882	NPC195325
High Similarity	0.8874	NPC216755
High Similarity	0.8868	NPC149945
High Similarity	0.8868	NPC478178
High Similarity	0.8859	NPC476946
High Similarity	0.8839	NPC35000
High Similarity	0.8831	NPC469503
High Similarity	0.8812	NPC472764
High Similarity	0.8812	NPC478179
High Similarity	0.88	NPC476944
High Similarity	0.8774	NPC178932
High Similarity	0.8774	NPC57998
High Similarity	0.8774	NPC30222
High Similarity	0.8765	NPC285227
High Similarity	0.8758	NPC472766
High Similarity	0.8758	NPC472765
High Similarity	0.875	NPC250228
High Similarity	0.875	NPC471174
High Similarity	0.875	NPC214600
High Similarity	0.8742	NPC41182
High Similarity	0.8742	NPC5676
High Similarity	0.8734	NPC335761
High Similarity	0.8733	NPC243577
High Similarity	0.8726	NPC249021
High Similarity	0.8726	NPC195131
High Similarity	0.8726	NPC472772
High Similarity	0.8718	NPC469336
High Similarity	0.871	NPC75906
High Similarity	0.8701	NPC156189
High Similarity	0.8693	NPC471007
High Similarity	0.8684	NPC346
High Similarity	0.8679	NPC470792
High Similarity	0.8679	NPC200782
High Similarity	0.8679	NPC197596
High Similarity	0.8675	NPC251865
High Similarity	0.8675	NPC470938
High Similarity	0.8671	NPC475226
High Similarity	0.8671	NPC474932
High Similarity	0.8671	NPC474611
High Similarity	0.8671	NPC475967
High Similarity	0.8667	NPC121158
High Similarity	0.8662	NPC204663
High Similarity	0.8659	NPC94763
High Similarity	0.8659	NPC236004
High Similarity	0.8639	NPC46896
High Similarity	0.8636	NPC470791
High Similarity	0.8636	NPC470790
High Similarity	0.8627	NPC221809
High Similarity	0.8625	NPC39986
High Similarity	0.8625	NPC134254
High Similarity	0.8625	NPC302369
High Similarity	0.8618	NPC185456
High Similarity	0.8616	NPC470789
High Similarity	0.8608	NPC299038
High Similarity	0.8608	NPC261597
High Similarity	0.8599	NPC92979
High Similarity	0.8599	NPC44675
High Similarity	0.8599	NPC214541
High Similarity	0.859	NPC470996
High Similarity	0.859	NPC33938
High Similarity	0.859	NPC472672
High Similarity	0.8589	NPC470995
High Similarity	0.8589	NPC472659
High Similarity	0.8581	NPC196864
High Similarity	0.8581	NPC196846
High Similarity	0.8581	NPC477404
High Similarity	0.8581	NPC470997
High Similarity	0.8581	NPC4764
High Similarity	0.8581	NPC476122
High Similarity	0.8562	NPC329938
High Similarity	0.8562	NPC5079
High Similarity	0.8562	NPC82851
High Similarity	0.8562	NPC472668
High Similarity	0.8562	NPC472771
High Similarity	0.8562	NPC6326
High Similarity	0.8554	NPC478177
High Similarity	0.8553	NPC116639
High Similarity	0.8545	NPC469576
High Similarity	0.8535	NPC253201
High Similarity	0.8535	NPC34421
High Similarity	0.8535	NPC302054
High Similarity	0.8535	NPC98206
High Similarity	0.8535	NPC237259
High Similarity	0.8528	NPC271235
High Similarity	0.8528	NPC327922
High Similarity	0.8526	NPC18135
High Similarity	0.8516	NPC69647
High Similarity	0.8516	NPC125182
High Similarity	0.8509	NPC472669
High Similarity	0.8509	NPC477405
High Similarity	0.8509	NPC472773
High Similarity	0.8509	NPC88841
High Similarity	0.8509	NPC288602
High Similarity	0.8509	NPC234660
High Similarity	0.8509	NPC51568
High Similarity	0.8506	NPC302987
High Similarity	0.8506	NPC470941
High Similarity	0.8506	NPC255414
High Similarity	0.85	NPC477402
High Similarity	0.85	NPC472653
Intermediate Similarity	0.8494	NPC469633
Intermediate Similarity	0.8491	NPC472778
Intermediate Similarity	0.8491	NPC304692
Intermediate Similarity	0.8491	NPC472777
Intermediate Similarity	0.8491	NPC36655
Intermediate Similarity	0.8491	NPC45101
Intermediate Similarity	0.8491	NPC470118
Intermediate Similarity	0.8491	NPC472776
Intermediate Similarity	0.8487	NPC103134
Intermediate Similarity	0.8481	NPC296807
Intermediate Similarity	0.8481	NPC155939
Intermediate Similarity	0.8481	NPC264943
Intermediate Similarity	0.8481	NPC141538
Intermediate Similarity	0.8471	NPC476201
Intermediate Similarity	0.8471	NPC246164
Intermediate Similarity	0.8466	NPC472651
Intermediate Similarity	0.8466	NPC476850
Intermediate Similarity	0.8466	NPC476861
Intermediate Similarity	0.8466	NPC472784
Intermediate Similarity	0.8466	NPC472282
Intermediate Similarity	0.8462	NPC469335
Intermediate Similarity	0.8462	NPC212257
Intermediate Similarity	0.8462	NPC159927
Intermediate Similarity	0.8457	NPC476858
Intermediate Similarity	0.8457	NPC261184
Intermediate Similarity	0.8457	NPC476856
Intermediate Similarity	0.8457	NPC276551
Intermediate Similarity	0.8457	NPC470940
Intermediate Similarity	0.8457	NPC123088
Intermediate Similarity	0.8457	NPC470182
Intermediate Similarity	0.8457	NPC476857
Intermediate Similarity	0.8447	NPC193798
Intermediate Similarity	0.8447	NPC471166
Intermediate Similarity	0.8447	NPC471167
Intermediate Similarity	0.8447	NPC188649
Intermediate Similarity	0.8447	NPC69028
Intermediate Similarity	0.8447	NPC263432
Intermediate Similarity	0.8446	NPC158525
Intermediate Similarity	0.8442	NPC470999
Intermediate Similarity	0.8438	NPC307383
Intermediate Similarity	0.8438	NPC477403
Intermediate Similarity	0.8438	NPC472823
Intermediate Similarity	0.8434	NPC471632
Intermediate Similarity	0.8428	NPC104736
Intermediate Similarity	0.8428	NPC107646
Intermediate Similarity	0.8428	NPC41880
Intermediate Similarity	0.8424	NPC475237
Intermediate Similarity	0.8424	NPC475641
Intermediate Similarity	0.8424	NPC159232
Intermediate Similarity	0.8421	NPC263337
Intermediate Similarity	0.8418	NPC114880
Intermediate Similarity	0.8415	NPC242334
Intermediate Similarity	0.8415	NPC472652
Intermediate Similarity	0.8415	NPC296558
Intermediate Similarity	0.8412	NPC105395
Intermediate Similarity	0.8408	NPC272590
Intermediate Similarity	0.8405	NPC472141
Intermediate Similarity	0.8405	NPC470875
Intermediate Similarity	0.84	NPC471996
Intermediate Similarity	0.8397	NPC211625
Intermediate Similarity	0.8397	NPC234494
Intermediate Similarity	0.8395	NPC469338
Intermediate Similarity	0.8395	NPC198047
Intermediate Similarity	0.8395	NPC292389
Intermediate Similarity	0.8395	NPC419
Intermediate Similarity	0.8395	NPC471168
Intermediate Similarity	0.8385	NPC25255
Intermediate Similarity	0.8375	NPC194499
Intermediate Similarity	0.8375	NPC214495
Intermediate Similarity	0.8375	NPC475066
Intermediate Similarity	0.8375	NPC187149
Intermediate Similarity	0.8375	NPC470119
Intermediate Similarity	0.8373	NPC469848
Intermediate Similarity	0.8366	NPC64568
Intermediate Similarity	0.8366	NPC223415
Intermediate Similarity	0.8365	NPC472785
Intermediate Similarity	0.8365	NPC469850
Intermediate Similarity	0.8365	NPC476262
Intermediate Similarity	0.8364	NPC82602
Intermediate Similarity	0.8354	NPC476853
Intermediate Similarity	0.8354	NPC476940
Intermediate Similarity	0.8354	NPC268905
Intermediate Similarity	0.8354	NPC472774
Intermediate Similarity	0.8354	NPC476939
Intermediate Similarity	0.8354	NPC476224
Intermediate Similarity	0.8354	NPC472775
Intermediate Similarity	0.8344	NPC90953
Intermediate Similarity	0.8344	NPC469849

Drug Structure

NPD5760 OpenBabel08211708292D 30 34 0 0 1 0 0 0 0 0999 V2000 -0.8157 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -3.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 -2.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -1.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5378 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -2.9311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8464 -1.4661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8464 -0.4887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6928 -1.9548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8459 -0.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6923 0.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2310 -3.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 0.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -1.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -4.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 1.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 20 1 1 0 0 0 16 22 1 0 0 0 0 17 24 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 19 23 1 1 0 0 0 20 1 1 6 0 0 0 21 22 1 1 0 0 0 22 25 1 1 0 0 0 23 21 1 1 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	374.25
ALogP	-0.8869
MLogP	3.55
XLogP	3.855
HDA	3
HBD	3
Rotatable Bonds	6
TPSA	73.83
RO5 Violation	0