NPASS drugs

Drug Information

Drug ID:	NPD6415
Drug Name:	Org-20599
Molecular Formula:	C25H40ClNO3
Canonical SMILES:	ClCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1
Standard InCHI:	InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22-,24-,25-/m0/s1
Standard InCHIKey:	NZFNABGZEQPYBX-PMBZPZLSSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6415

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	91
0.1-0.2	1274
0.2-0.3	11802
0.3-0.4	9531
0.4-0.5	5867
0.5-0.6	2145
0.6-0.7	173
0.7-0.8	5
0.8-0.85	2
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	0.83	NPC312637
Intermediate Similarity	0.8095	NPC220111
Intermediate Similarity	0.781	NPC174117
Intermediate Similarity	0.7568	NPC475239
Intermediate Similarity	0.7339	NPC292819
Intermediate Similarity	0.7203	NPC28224
Intermediate Similarity	0.708	NPC470592
Remote Similarity	0.693	NPC476755
Remote Similarity	0.6893	NPC109533
Remote Similarity	0.6864	NPC473994
Remote Similarity	0.681	NPC470596
Remote Similarity	0.6786	NPC289140
Remote Similarity	0.6748	NPC221196
Remote Similarity	0.6748	NPC39485
Remote Similarity	0.6696	NPC155985
Remote Similarity	0.6694	NPC124358
Remote Similarity	0.6667	NPC58057
Remote Similarity	0.6667	NPC151018
Remote Similarity	0.6667	NPC320549
Remote Similarity	0.6667	NPC156277
Remote Similarity	0.6639	NPC470595
Remote Similarity	0.6636	NPC475056
Remote Similarity	0.6634	NPC195155
Remote Similarity	0.6634	NPC97534
Remote Similarity	0.6634	NPC174964
Remote Similarity	0.66	NPC232112
Remote Similarity	0.6587	NPC470593
Remote Similarity	0.6587	NPC470594
Remote Similarity	0.6569	NPC475742
Remote Similarity	0.6569	NPC5767
Remote Similarity	0.6555	NPC8009
Remote Similarity	0.6555	NPC83047
Remote Similarity	0.6555	NPC267217
Remote Similarity	0.6555	NPC48127
Remote Similarity	0.6555	NPC244982
Remote Similarity	0.6555	NPC476756
Remote Similarity	0.6545	NPC135005
Remote Similarity	0.6535	NPC254340
Remote Similarity	0.6515	NPC478139
Remote Similarity	0.6509	NPC61107
Remote Similarity	0.6509	NPC289486
Remote Similarity	0.6508	NPC475340
Remote Similarity	0.6505	NPC23884
Remote Similarity	0.6505	NPC221420
Remote Similarity	0.6491	NPC476903
Remote Similarity	0.6489	NPC212106
Remote Similarity	0.6475	NPC34977
Remote Similarity	0.6475	NPC246399
Remote Similarity	0.6471	NPC36497
Remote Similarity	0.6471	NPC273366
Remote Similarity	0.6465	NPC327728
Remote Similarity	0.6465	NPC6120
Remote Similarity	0.6465	NPC213178
Remote Similarity	0.6465	NPC131892
Remote Similarity	0.6452	NPC135431
Remote Similarity	0.6412	NPC317654
Remote Similarity	0.6412	NPC96010
Remote Similarity	0.6408	NPC472486
Remote Similarity	0.6408	NPC472487
Remote Similarity	0.64	NPC165396
Remote Similarity	0.64	NPC209252
Remote Similarity	0.6397	NPC474210
Remote Similarity	0.6393	NPC139778
Remote Similarity	0.6389	NPC474996
Remote Similarity	0.6373	NPC280026
Remote Similarity	0.6373	NPC167702
Remote Similarity	0.6364	NPC476497
Remote Similarity	0.6346	NPC143133
Remote Similarity	0.6346	NPC298168
Remote Similarity	0.6346	NPC475031
Remote Similarity	0.6337	NPC89310
Remote Similarity	0.6328	NPC99905
Remote Similarity	0.6328	NPC208118
Remote Similarity	0.6328	NPC96080
Remote Similarity	0.6321	NPC261616
Remote Similarity	0.6311	NPC21220
Remote Similarity	0.6311	NPC125767
Remote Similarity	0.6311	NPC212733
Remote Similarity	0.6303	NPC241879
Remote Similarity	0.6296	NPC472744
Remote Similarity	0.6293	NPC473537
Remote Similarity	0.6288	NPC476501
Remote Similarity	0.6286	NPC185465
Remote Similarity	0.6275	NPC310766
Remote Similarity	0.6273	NPC476730
Remote Similarity	0.627	NPC476502
Remote Similarity	0.627	NPC476955
Remote Similarity	0.6262	NPC192456
Remote Similarity	0.6262	NPC58631
Remote Similarity	0.625	NPC323156
Remote Similarity	0.625	NPC4209
Remote Similarity	0.624	NPC477963
Remote Similarity	0.624	NPC478137
Remote Similarity	0.6239	NPC252564
Remote Similarity	0.6239	NPC471044
Remote Similarity	0.6239	NPC475249
Remote Similarity	0.6239	NPC473336
Remote Similarity	0.6226	NPC201276
Remote Similarity	0.6226	NPC80891
Remote Similarity	0.6226	NPC320144
Remote Similarity	0.6216	NPC21035
Remote Similarity	0.6214	NPC133922
Remote Similarity	0.621	NPC66862
Remote Similarity	0.6204	NPC30583
Remote Similarity	0.6194	NPC309249
Remote Similarity	0.619	NPC207010
Remote Similarity	0.619	NPC317913
Remote Similarity	0.6186	NPC201712
Remote Similarity	0.6183	NPC473477
Remote Similarity	0.6182	NPC34811
Remote Similarity	0.6172	NPC475887
Remote Similarity	0.6168	NPC470609
Remote Similarity	0.6154	NPC159789
Remote Similarity	0.6154	NPC238323
Remote Similarity	0.6147	NPC323180
Remote Similarity	0.6147	NPC472743
Remote Similarity	0.6147	NPC475726
Remote Similarity	0.6139	NPC321732
Remote Similarity	0.6139	NPC324607
Remote Similarity	0.6134	NPC475518
Remote Similarity	0.6132	NPC80089
Remote Similarity	0.6132	NPC324700
Remote Similarity	0.6132	NPC224802
Remote Similarity	0.6132	NPC171426
Remote Similarity	0.6132	NPC34046
Remote Similarity	0.6129	NPC72753
Remote Similarity	0.6126	NPC80700
Remote Similarity	0.6117	NPC68426
Remote Similarity	0.6117	NPC477229
Remote Similarity	0.6117	NPC282905
Remote Similarity	0.6116	NPC212874
Remote Similarity	0.6111	NPC469745
Remote Similarity	0.6111	NPC50658
Remote Similarity	0.6102	NPC91604
Remote Similarity	0.6091	NPC474233
Remote Similarity	0.6091	NPC175419
Remote Similarity	0.6091	NPC475745
Remote Similarity	0.6091	NPC319909
Remote Similarity	0.6091	NPC474482
Remote Similarity	0.6087	NPC161035
Remote Similarity	0.6078	NPC477929
Remote Similarity	0.6078	NPC282454
Remote Similarity	0.6075	NPC31302
Remote Similarity	0.6075	NPC245029
Remote Similarity	0.6074	NPC476967
Remote Similarity	0.6058	NPC130011
Remote Similarity	0.6058	NPC168511
Remote Similarity	0.6058	NPC159325
Remote Similarity	0.6058	NPC472854
Remote Similarity	0.6055	NPC317066
Remote Similarity	0.6055	NPC328007
Remote Similarity	0.6055	NPC268040
Remote Similarity	0.6053	NPC77756
Remote Similarity	0.6048	NPC218602
Remote Similarity	0.604	NPC473225
Remote Similarity	0.6038	NPC477918
Remote Similarity	0.6038	NPC264602
Remote Similarity	0.6036	NPC292553
Remote Similarity	0.6033	NPC98765
Remote Similarity	0.6033	NPC97336
Remote Similarity	0.6032	NPC476498
Remote Similarity	0.6032	NPC80834
Remote Similarity	0.6032	NPC469968
Remote Similarity	0.6031	NPC242692
Remote Similarity	0.6019	NPC473267
Remote Similarity	0.6019	NPC473279
Remote Similarity	0.6019	NPC469940
Remote Similarity	0.6019	NPC157422
Remote Similarity	0.6019	NPC109457
Remote Similarity	0.6019	NPC110615
Remote Similarity	0.6019	NPC100586
Remote Similarity	0.6018	NPC90676
Remote Similarity	0.6017	NPC474164
Remote Similarity	0.6016	NPC46981
Remote Similarity	0.6016	NPC42590
Remote Similarity	0.6	NPC267753
Remote Similarity	0.6	NPC292458
Remote Similarity	0.6	NPC217559
Remote Similarity	0.6	NPC327451
Remote Similarity	0.6	NPC268578
Remote Similarity	0.5984	NPC119329
Remote Similarity	0.5983	NPC305808
Remote Similarity	0.5982	NPC472738
Remote Similarity	0.5982	NPC270957
Remote Similarity	0.5982	NPC119633
Remote Similarity	0.5982	NPC12774
Remote Similarity	0.5982	NPC321340
Remote Similarity	0.5982	NPC171698
Remote Similarity	0.5981	NPC329117
Remote Similarity	0.598	NPC469941
Remote Similarity	0.598	NPC476734
Remote Similarity	0.598	NPC319671
Remote Similarity	0.598	NPC252032
Remote Similarity	0.5968	NPC159367
Remote Similarity	0.5965	NPC61688
Remote Similarity	0.5963	NPC77311
Remote Similarity	0.5963	NPC280781
Remote Similarity	0.5963	NPC48756
Remote Similarity	0.5963	NPC12933
Remote Similarity	0.5962	NPC81759

Drug Structure

NPD6415 OpenBabel08211709092D 31 35 0 0 1 0 0 0 0 0999 V2000 -4.2345 3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9269 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 2.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 2.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 4.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3868 0.9769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2339 1.4657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5400 1.4661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0813 2.9317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0003 0.9779 0.0000 C 0 0 1 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 -5.0815 3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 2.4430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6930 0.9774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9497 5.1664 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 1.4668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8077 4.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 0.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 25 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 16 25 1 6 0 0 0 17 4 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 24 1 6 0 0 0 19 25 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 6 0 0 0 21 14 1 6 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 1 0 0 0 23 29 2 0 0 0 0 24 1 1 6 0 0 0 25 2 1 6 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003188
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	437.27
ALogP	1.0004
MLogP	3.66
XLogP	5.256
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	49.77
RO5 Violation	1