NPASS drugs

Drug Information

Drug ID:	NPD6934
Drug Name:	turosteride
Molecular Formula:	C27H45N3O3
Canonical SMILES:	CC(N=C(N(C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)N2C)C(C)C)O)C
Standard InCHI:	InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1
Standard InCHIKey:	WMPQMBUXZHMEFZ-YJPJVVPASA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6934

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	72
0.1-0.2	5302
0.2-0.3	14772
0.3-0.4	8615
0.4-0.5	1899
0.5-0.6	190
0.6-0.7	35
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.7529	NPC120167
Intermediate Similarity	0.7529	NPC473442
Intermediate Similarity	0.7527	NPC34811
Intermediate Similarity	0.7111	NPC25110
Intermediate Similarity	0.7011	NPC245223
Remote Similarity	0.6818	NPC124384
Remote Similarity	0.6792	NPC470592
Remote Similarity	0.6737	NPC90150
Remote Similarity	0.6634	NPC312637
Remote Similarity	0.6571	NPC292819
Remote Similarity	0.6495	NPC215474
Remote Similarity	0.6484	NPC110615
Remote Similarity	0.6465	NPC147513
Remote Similarity	0.6353	NPC21781
Remote Similarity	0.6337	NPC43308
Remote Similarity	0.6322	NPC477740
Remote Similarity	0.6275	NPC237535
Remote Similarity	0.6262	NPC184033
Remote Similarity	0.6239	NPC474001
Remote Similarity	0.6238	NPC157479
Remote Similarity	0.6226	NPC174117
Remote Similarity	0.6224	NPC257962
Remote Similarity	0.6204	NPC220111
Remote Similarity	0.6182	NPC152718
Remote Similarity	0.6139	NPC182106
Remote Similarity	0.6139	NPC311769
Remote Similarity	0.6117	NPC259252
Remote Similarity	0.6087	NPC48448
Remote Similarity	0.6087	NPC68043
Remote Similarity	0.6087	NPC266383
Remote Similarity	0.6087	NPC180401
Remote Similarity	0.6087	NPC290231
Remote Similarity	0.6087	NPC271803
Remote Similarity	0.6087	NPC206241
Remote Similarity	0.6078	NPC56107
Remote Similarity	0.6071	NPC470596
Remote Similarity	0.6067	NPC53276
Remote Similarity	0.6055	NPC140685
Remote Similarity	0.6036	NPC226509
Remote Similarity	0.6	NPC469970
Remote Similarity	0.5982	NPC97336
Remote Similarity	0.598	NPC152684
Remote Similarity	0.5978	NPC271640
Remote Similarity	0.5938	NPC80447
Remote Similarity	0.5929	NPC469958
Remote Similarity	0.5929	NPC475239
Remote Similarity	0.5913	NPC470595
Remote Similarity	0.5905	NPC135005
Remote Similarity	0.5893	NPC476755
Remote Similarity	0.5877	NPC230677
Remote Similarity	0.5784	NPC124359
Remote Similarity	0.5758	NPC39308
Remote Similarity	0.5752	NPC58200
Remote Similarity	0.5741	NPC476753
Remote Similarity	0.5741	NPC476752
Remote Similarity	0.5738	NPC474006
Remote Similarity	0.5726	NPC473994
Remote Similarity	0.5667	NPC477739
Remote Similarity	0.5656	NPC473573
Remote Similarity	0.5632	NPC151464
Remote Similarity	0.5632	NPC143597
Remote Similarity	0.5631	NPC21667
Remote Similarity	0.563	NPC143173
Remote Similarity	0.5604	NPC89921

Drug Structure

NPD6934 OpenBabel08211710072D 34 37 0 0 1 0 0 0 0 0999 V2000 7.4279 -7.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -7.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -3.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -3.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -2.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4989 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -4.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3869 -1.9544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6934 -1.9549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2340 -3.4201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8463 -0.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8460 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -4.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 -5.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.9315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8466 -1.4663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2956 -5.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -4.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 0.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -5.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -6.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -7.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 18 8 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 26 1 6 0 0 0 20 27 1 6 0 0 0 21 24 1 0 0 0 0 21 26 1 6 0 0 0 22 27 1 6 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 32 2 0 0 0 0 25 28 2 3 0 0 0 25 30 1 0 0 0 0 25 33 1 0 0 0 0 26 5 1 6 0 0 0 27 6 1 6 0 0 0 33 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011591
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.35
ALogP	0.1304
MLogP	3.77
XLogP	5.703
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	73.21
RO5 Violation	1