NPASS drugs

Drug Information

Drug ID:	NPD5720
Drug Name:	SDZ-249482
Molecular Formula:	C23H32N2O2S
Canonical SMILES:	CCCOc1ccc(cc1OC)CNC(=NCc1ccc(cc1)C(C)(C)C)S
Standard InCHI:	InChI=1S/C23H32N2O2S/c1-6-13-27-20-12-9-18(14-21(20)26-5)16-25-22(28)24-15-17-7-10-19(11-8-17)23(2,3)4/h7-12,14H,6,13,15-16H2,1-5H3,(H2,24,25,28)
Standard InCHIKey:	VATCAVPYUVXEGH-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5720

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	200
0.1-0.2	1310
0.2-0.3	5541
0.3-0.4	7397
0.4-0.5	6043
0.5-0.6	8435
0.6-0.7	1751
0.7-0.8	212
0.8-0.85	1
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	0.8027	NPC172403
Intermediate Similarity	0.7987	NPC323204
Intermediate Similarity	0.7973	NPC471321
Intermediate Similarity	0.7973	NPC471306
Intermediate Similarity	0.7875	NPC13397
Intermediate Similarity	0.7763	NPC160692
Intermediate Similarity	0.7727	NPC167944
Intermediate Similarity	0.7727	NPC42793
Intermediate Similarity	0.7727	NPC231884
Intermediate Similarity	0.7725	NPC475393
Intermediate Similarity	0.7702	NPC60538
Intermediate Similarity	0.7702	NPC207824
Intermediate Similarity	0.7692	NPC314682
Intermediate Similarity	0.7687	NPC298486
Intermediate Similarity	0.7677	NPC253429
Intermediate Similarity	0.7643	NPC188163
Intermediate Similarity	0.7643	NPC213206
Intermediate Similarity	0.7643	NPC474915
Intermediate Similarity	0.7643	NPC328750
Intermediate Similarity	0.7619	NPC124433
Intermediate Similarity	0.7619	NPC293871
Intermediate Similarity	0.7607	NPC76213
Intermediate Similarity	0.7607	NPC277669
Intermediate Similarity	0.7576	NPC187022
Intermediate Similarity	0.7576	NPC80129
Intermediate Similarity	0.7566	NPC160193
Intermediate Similarity	0.753	NPC126519
Intermediate Similarity	0.753	NPC25084
Intermediate Similarity	0.753	NPC203784
Intermediate Similarity	0.753	NPC247639
Intermediate Similarity	0.753	NPC170503
Intermediate Similarity	0.7515	NPC2295
Intermediate Similarity	0.7515	NPC477564
Intermediate Similarity	0.7485	NPC129603
Intermediate Similarity	0.7457	NPC108434
Intermediate Similarity	0.7457	NPC475215
Intermediate Similarity	0.7453	NPC185838
Intermediate Similarity	0.7438	NPC128019
Intermediate Similarity	0.7438	NPC136860
Intermediate Similarity	0.7438	NPC476567
Intermediate Similarity	0.7381	NPC78359
Intermediate Similarity	0.7381	NPC148014
Intermediate Similarity	0.7381	NPC315707
Intermediate Similarity	0.7381	NPC65490
Intermediate Similarity	0.7381	NPC40389
Intermediate Similarity	0.7378	NPC92541
Intermediate Similarity	0.7378	NPC219162
Intermediate Similarity	0.7368	NPC301713
Intermediate Similarity	0.7362	NPC210437
Intermediate Similarity	0.7362	NPC321505
Intermediate Similarity	0.7362	NPC16107
Intermediate Similarity	0.7362	NPC476144
Intermediate Similarity	0.7362	NPC106295
Intermediate Similarity	0.7362	NPC51957
Intermediate Similarity	0.7362	NPC191376
Intermediate Similarity	0.7362	NPC476151
Intermediate Similarity	0.7362	NPC179825
Intermediate Similarity	0.7349	NPC114124
Intermediate Similarity	0.7346	NPC130926
Intermediate Similarity	0.7325	NPC11147
Intermediate Similarity	0.7317	NPC24233
Intermediate Similarity	0.7317	NPC7467
Intermediate Similarity	0.7317	NPC147390
Intermediate Similarity	0.7317	NPC246587
Intermediate Similarity	0.7317	NPC476571
Intermediate Similarity	0.7317	NPC135538
Intermediate Similarity	0.7317	NPC428
Intermediate Similarity	0.7317	NPC475959
Intermediate Similarity	0.7308	NPC313737
Intermediate Similarity	0.7308	NPC6854
Intermediate Similarity	0.7308	NPC285078
Intermediate Similarity	0.7294	NPC18402
Intermediate Similarity	0.7289	NPC326316
Intermediate Similarity	0.7289	NPC476568
Intermediate Similarity	0.7289	NPC81733
Intermediate Similarity	0.7285	NPC217277
Intermediate Similarity	0.7284	NPC294249
Intermediate Similarity	0.7279	NPC120075
Intermediate Similarity	0.7273	NPC477565
Intermediate Similarity	0.7273	NPC103379
Intermediate Similarity	0.7267	NPC121275
Intermediate Similarity	0.7267	NPC284183
Intermediate Similarity	0.7267	NPC4138
Intermediate Similarity	0.7261	NPC218530
Intermediate Similarity	0.7256	NPC90844
Intermediate Similarity	0.7256	NPC253883
Intermediate Similarity	0.7256	NPC144863
Intermediate Similarity	0.7256	NPC95075
Intermediate Similarity	0.7247	NPC475479
Intermediate Similarity	0.7247	NPC243454
Intermediate Similarity	0.7244	NPC93882
Intermediate Similarity	0.7244	NPC130595
Intermediate Similarity	0.7244	NPC118419
Intermediate Similarity	0.7235	NPC216816
Intermediate Similarity	0.7235	NPC477080
Intermediate Similarity	0.7226	NPC262641
Intermediate Similarity	0.7225	NPC317272
Intermediate Similarity	0.7225	NPC268503
Intermediate Similarity	0.7225	NPC86144
Intermediate Similarity	0.7225	NPC476573
Intermediate Similarity	0.7225	NPC42549
Intermediate Similarity	0.7225	NPC256012
Intermediate Similarity	0.7225	NPC35627
Intermediate Similarity	0.7225	NPC81247
Intermediate Similarity	0.7225	NPC240841
Intermediate Similarity	0.7225	NPC250846
Intermediate Similarity	0.7225	NPC304659
Intermediate Similarity	0.7219	NPC180756
Intermediate Similarity	0.7219	NPC323443
Intermediate Similarity	0.7212	NPC130941
Intermediate Similarity	0.7207	NPC239584
Intermediate Similarity	0.7202	NPC292003
Intermediate Similarity	0.7179	NPC308885
Intermediate Similarity	0.7179	NPC255550
Intermediate Similarity	0.717	NPC131204
Intermediate Similarity	0.717	NPC7018
Intermediate Similarity	0.717	NPC416184
Intermediate Similarity	0.717	NPC301050
Intermediate Similarity	0.7168	NPC39103
Intermediate Similarity	0.7168	NPC2770
Intermediate Similarity	0.7161	NPC155838
Intermediate Similarity	0.716	NPC78733
Intermediate Similarity	0.7143	NPC275027
Intermediate Similarity	0.7134	NPC145304
Intermediate Similarity	0.7134	NPC110337
Intermediate Similarity	0.7134	NPC214869
Intermediate Similarity	0.7126	NPC88249
Intermediate Similarity	0.7126	NPC151895
Intermediate Similarity	0.7126	NPC220858
Intermediate Similarity	0.7126	NPC274026
Intermediate Similarity	0.7126	NPC192768
Intermediate Similarity	0.7126	NPC97221
Intermediate Similarity	0.7118	NPC147091
Intermediate Similarity	0.7115	NPC195749
Intermediate Similarity	0.7115	NPC35961
Intermediate Similarity	0.7115	NPC52029
Intermediate Similarity	0.711	NPC233650
Intermediate Similarity	0.711	NPC189470
Intermediate Similarity	0.7105	NPC471314
Intermediate Similarity	0.7105	NPC471315
Intermediate Similarity	0.7102	NPC109925
Intermediate Similarity	0.7091	NPC473934
Intermediate Similarity	0.7086	NPC204947
Intermediate Similarity	0.7086	NPC284842
Intermediate Similarity	0.7083	NPC52475
Intermediate Similarity	0.7078	NPC318965
Intermediate Similarity	0.7076	NPC476572
Intermediate Similarity	0.707	NPC114102
Intermediate Similarity	0.707	NPC476570
Intermediate Similarity	0.7069	NPC134858
Intermediate Similarity	0.7062	NPC317439
Intermediate Similarity	0.7062	NPC276890
Intermediate Similarity	0.7062	NPC227060
Intermediate Similarity	0.7062	NPC63646
Intermediate Similarity	0.7062	NPC198498
Intermediate Similarity	0.7062	NPC76682
Intermediate Similarity	0.7062	NPC10908
Intermediate Similarity	0.7062	NPC317145
Intermediate Similarity	0.7062	NPC115284
Intermediate Similarity	0.7059	NPC193949
Intermediate Similarity	0.7059	NPC39701
Intermediate Similarity	0.7059	NPC216459
Intermediate Similarity	0.7059	NPC41178
Intermediate Similarity	0.7059	NPC278799
Intermediate Similarity	0.7059	NPC244112
Intermediate Similarity	0.7059	NPC325871
Intermediate Similarity	0.7059	NPC295691
Intermediate Similarity	0.7059	NPC99659
Intermediate Similarity	0.7059	NPC172765
Intermediate Similarity	0.7059	NPC328267
Intermediate Similarity	0.7059	NPC2413
Intermediate Similarity	0.7059	NPC189266
Intermediate Similarity	0.7059	NPC469817
Intermediate Similarity	0.7059	NPC249797
Intermediate Similarity	0.7059	NPC5238
Intermediate Similarity	0.7059	NPC110416
Intermediate Similarity	0.7059	NPC204828
Intermediate Similarity	0.7059	NPC54379
Intermediate Similarity	0.7059	NPC207757
Intermediate Similarity	0.7059	NPC276588
Intermediate Similarity	0.7059	NPC184026
Intermediate Similarity	0.7059	NPC127674
Intermediate Similarity	0.7059	NPC138487
Intermediate Similarity	0.7052	NPC60186
Intermediate Similarity	0.7048	NPC277857
Intermediate Similarity	0.7048	NPC115144
Intermediate Similarity	0.7041	NPC148898
Intermediate Similarity	0.7041	NPC210148
Intermediate Similarity	0.7041	NPC26601
Intermediate Similarity	0.7041	NPC82285
Intermediate Similarity	0.7041	NPC18614
Intermediate Similarity	0.7041	NPC203424
Intermediate Similarity	0.7041	NPC206372
Intermediate Similarity	0.7041	NPC133011
Intermediate Similarity	0.7041	NPC233029
Intermediate Similarity	0.7039	NPC211992
Intermediate Similarity	0.7022	NPC12424
Intermediate Similarity	0.7022	NPC129518
Intermediate Similarity	0.7022	NPC66341
Intermediate Similarity	0.7022	NPC192135

Drug Structure

NPD5720 OpenBabel08211708292D 30 31 0 0 0 0 0 0 0 0999 V2000 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1603 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1603 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 17 2 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 3 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002358
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.22
ALogP	1.477
MLogP	3.44
XLogP	7.414
HDA	2
HBD	1
Rotatable Bonds	16
TPSA	81.65
RO5 Violation	1