NPASS drugs

Drug Information

Drug ID:	NPD5761
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-DTBDINHYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5761

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

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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

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Drug Structure

NPD5761 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 2 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 6 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	DIB008430
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