NPASS drugs

Drug Information

Drug ID:	NPD5198
Drug Name:	Delavirdine Mesylate
Molecular Formula:	C22H28N6O3S.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C
Standard InCHI:	InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)
Standard InCHIKey:	MEPNHSOMXMALDZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5198

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	553
0.1-0.2	7969
0.2-0.3	14959
0.3-0.4	3811
0.4-0.5	1411
0.5-0.6	1334
0.6-0.7	768
0.7-0.8	85
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	0.7981	NPC317701
Intermediate Similarity	0.783	NPC116555
Intermediate Similarity	0.7745	NPC324091
Intermediate Similarity	0.7723	NPC133003
Intermediate Similarity	0.77	NPC16659
Intermediate Similarity	0.7685	NPC141612
Intermediate Similarity	0.7685	NPC17273
Intermediate Similarity	0.7685	NPC135601
Intermediate Similarity	0.765	NPC265710
Intermediate Similarity	0.7586	NPC477003
Intermediate Similarity	0.7574	NPC191415
Intermediate Similarity	0.7545	NPC267811
Intermediate Similarity	0.7538	NPC161861
Intermediate Similarity	0.7536	NPC476460
Intermediate Similarity	0.7523	NPC471194
Intermediate Similarity	0.7523	NPC6865
Intermediate Similarity	0.7523	NPC153980
Intermediate Similarity	0.7523	NPC471193
Intermediate Similarity	0.7512	NPC473380
Intermediate Similarity	0.7512	NPC240088
Intermediate Similarity	0.75	NPC21429
Intermediate Similarity	0.75	NPC470731
Intermediate Similarity	0.7477	NPC72956
Intermediate Similarity	0.7464	NPC326422
Intermediate Similarity	0.7463	NPC308931
Intermediate Similarity	0.7463	NPC99939
Intermediate Similarity	0.7451	NPC102755
Intermediate Similarity	0.7441	NPC167710
Intermediate Similarity	0.7393	NPC79356
Intermediate Similarity	0.7393	NPC102592
Intermediate Similarity	0.7389	NPC11126
Intermediate Similarity	0.7376	NPC151635
Intermediate Similarity	0.7366	NPC470205
Intermediate Similarity	0.7345	NPC476817
Intermediate Similarity	0.7342	NPC177996
Intermediate Similarity	0.7342	NPC470732
Intermediate Similarity	0.7342	NPC147983
Intermediate Similarity	0.7342	NPC471192
Intermediate Similarity	0.7337	NPC56233
Intermediate Similarity	0.733	NPC228835
Intermediate Similarity	0.7273	NPC470203
Intermediate Similarity	0.726	NPC94752
Intermediate Similarity	0.7251	NPC216550
Intermediate Similarity	0.7243	NPC474389
Intermediate Similarity	0.7222	NPC470204
Intermediate Similarity	0.7202	NPC473376
Intermediate Similarity	0.7183	NPC294693
Intermediate Similarity	0.7177	NPC476527
Intermediate Similarity	0.7171	NPC284775
Intermediate Similarity	0.715	NPC478182
Intermediate Similarity	0.715	NPC21174
Intermediate Similarity	0.715	NPC271797
Intermediate Similarity	0.7143	NPC17059
Intermediate Similarity	0.7136	NPC304203
Intermediate Similarity	0.713	NPC237414
Intermediate Similarity	0.713	NPC477004
Intermediate Similarity	0.7124	NPC267078
Intermediate Similarity	0.7124	NPC165743
Intermediate Similarity	0.7124	NPC935
Intermediate Similarity	0.7112	NPC69843
Intermediate Similarity	0.7112	NPC470730
Intermediate Similarity	0.7112	NPC477175
Intermediate Similarity	0.7109	NPC103119
Intermediate Similarity	0.7108	NPC252572
Intermediate Similarity	0.7094	NPC474357
Intermediate Similarity	0.7087	NPC19170
Intermediate Similarity	0.7082	NPC470323
Intermediate Similarity	0.7082	NPC475859
Intermediate Similarity	0.7082	NPC475969
Intermediate Similarity	0.7074	NPC327095
Intermediate Similarity	0.7074	NPC312942
Intermediate Similarity	0.7064	NPC469308
Intermediate Similarity	0.7056	NPC188821
Intermediate Similarity	0.7056	NPC474180
Intermediate Similarity	0.7054	NPC470702
Intermediate Similarity	0.7054	NPC473218
Intermediate Similarity	0.705	NPC122141
Intermediate Similarity	0.7043	NPC40455
Intermediate Similarity	0.7022	NPC470703
Intermediate Similarity	0.7019	NPC314281
Intermediate Similarity	0.7019	NPC88110
Intermediate Similarity	0.7019	NPC40530
Intermediate Similarity	0.701	NPC91895
Intermediate Similarity	0.7009	NPC54981
Intermediate Similarity	0.7	NPC293487
Remote Similarity	0.6996	NPC297862
Remote Similarity	0.6991	NPC128244
Remote Similarity	0.699	NPC293216
Remote Similarity	0.699	NPC469529
Remote Similarity	0.699	NPC317054
Remote Similarity	0.698	NPC478184
Remote Similarity	0.6978	NPC118940
Remote Similarity	0.6972	NPC268744
Remote Similarity	0.6972	NPC220797
Remote Similarity	0.6972	NPC201266
Remote Similarity	0.6972	NPC153123
Remote Similarity	0.6972	NPC475914
Remote Similarity	0.6972	NPC474318
Remote Similarity	0.697	NPC200214
Remote Similarity	0.6966	NPC477176
Remote Similarity	0.6966	NPC470729
Remote Similarity	0.696	NPC322064
Remote Similarity	0.6949	NPC63279
Remote Similarity	0.6948	NPC255909
Remote Similarity	0.6947	NPC282247
Remote Similarity	0.6947	NPC54744
Remote Similarity	0.6941	NPC77241
Remote Similarity	0.6941	NPC13456
Remote Similarity	0.6941	NPC166209
Remote Similarity	0.6941	NPC269203
Remote Similarity	0.6937	NPC472064
Remote Similarity	0.6937	NPC471191
Remote Similarity	0.6936	NPC474877
Remote Similarity	0.6936	NPC477177
Remote Similarity	0.6935	NPC476219
Remote Similarity	0.6934	NPC62749
Remote Similarity	0.693	NPC272458
Remote Similarity	0.6927	NPC471943
Remote Similarity	0.6923	NPC145885
Remote Similarity	0.6923	NPC84827
Remote Similarity	0.6923	NPC157583
Remote Similarity	0.6923	NPC14113
Remote Similarity	0.692	NPC297642
Remote Similarity	0.6919	NPC472260
Remote Similarity	0.6919	NPC467063
Remote Similarity	0.6916	NPC477979
Remote Similarity	0.6913	NPC272174
Remote Similarity	0.6912	NPC478183
Remote Similarity	0.6909	NPC471944
Remote Similarity	0.6904	NPC321911
Remote Similarity	0.6893	NPC54214
Remote Similarity	0.6884	NPC210123
Remote Similarity	0.6884	NPC325903
Remote Similarity	0.6881	NPC174281
Remote Similarity	0.6881	NPC475286
Remote Similarity	0.6875	NPC280852
Remote Similarity	0.6875	NPC71238
Remote Similarity	0.6875	NPC266249
Remote Similarity	0.6872	NPC221100
Remote Similarity	0.6872	NPC234078
Remote Similarity	0.6869	NPC213629
Remote Similarity	0.6863	NPC233380
Remote Similarity	0.6863	NPC42372
Remote Similarity	0.6857	NPC73994
Remote Similarity	0.6857	NPC91179
Remote Similarity	0.6853	NPC179787
Remote Similarity	0.6853	NPC201380
Remote Similarity	0.6853	NPC469811
Remote Similarity	0.6849	NPC171317
Remote Similarity	0.6847	NPC194881
Remote Similarity	0.6847	NPC478185
Remote Similarity	0.6845	NPC32534
Remote Similarity	0.684	NPC323969
Remote Similarity	0.6837	NPC470440
Remote Similarity	0.6835	NPC329765
Remote Similarity	0.6835	NPC476526
Remote Similarity	0.6835	NPC48117
Remote Similarity	0.683	NPC54420
Remote Similarity	0.683	NPC243850
Remote Similarity	0.6829	NPC114637
Remote Similarity	0.6828	NPC110602
Remote Similarity	0.6828	NPC31385
Remote Similarity	0.6828	NPC75726
Remote Similarity	0.6826	NPC281049
Remote Similarity	0.6825	NPC470677
Remote Similarity	0.6825	NPC307191
Remote Similarity	0.6824	NPC229893
Remote Similarity	0.6824	NPC64216
Remote Similarity	0.6818	NPC136957
Remote Similarity	0.6818	NPC81535
Remote Similarity	0.6818	NPC171393
Remote Similarity	0.6818	NPC19696
Remote Similarity	0.6818	NPC295452
Remote Similarity	0.6816	NPC88115
Remote Similarity	0.6814	NPC123839
Remote Similarity	0.681	NPC474896
Remote Similarity	0.6809	NPC476491
Remote Similarity	0.6808	NPC476341
Remote Similarity	0.6804	NPC134657
Remote Similarity	0.6804	NPC227582
Remote Similarity	0.6802	NPC57398
Remote Similarity	0.6802	NPC63545
Remote Similarity	0.6802	NPC472069
Remote Similarity	0.6802	NPC472062
Remote Similarity	0.6802	NPC472063
Remote Similarity	0.68	NPC74619
Remote Similarity	0.6791	NPC321708
Remote Similarity	0.6791	NPC196251
Remote Similarity	0.6791	NPC102338
Remote Similarity	0.6791	NPC63199
Remote Similarity	0.6791	NPC111602
Remote Similarity	0.6784	NPC320968
Remote Similarity	0.6783	NPC27041
Remote Similarity	0.6781	NPC253987
Remote Similarity	0.6781	NPC31097
Remote Similarity	0.6777	NPC477042
Remote Similarity	0.6774	NPC47190
Remote Similarity	0.6773	NPC34837
Remote Similarity	0.677	NPC478158
Remote Similarity	0.677	NPC162860

Drug Structure

NPD5198 OpenBabel08211706322D 41 43 0 0 0 0 0 0 0 0999 V2000 9.9128 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6449 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7788 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6449 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9128 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9128 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7788 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.9345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.9345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 -0.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 23 2 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 28 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 32 1 0 0 0 0 26 40 1 0 0 0 0 30 32 2 0 0 0 0 31 32 2 0 0 0 0 33 37 1 0 0 0 0 34 37 1 0 0 0 0 34 41 1 0 0 0 0 35 37 2 0 0 0 0 36 37 2 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	456.19
ALogP	-2.198
MLogP	2.78
XLogP	2.072
HDA	9
HBD	3
Rotatable Bonds	10
TPSA	118.81
RO5 Violation	0