NPASS drugs

Drug Information

Drug ID:	NPD5206
Drug Name:
Molecular Formula:	C22H28O2S2
Canonical SMILES:	OC(=O)CCCCC(SCc1ccccc1)CCSCc1ccccc1
Standard InCHI:	InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
Standard InCHIKey:	ZYRLHJIMTROTBO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5206

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	115
0.1-0.2	768
0.2-0.3	2212
0.3-0.4	9022
0.4-0.5	13317
0.5-0.6	4730
0.6-0.7	648
0.7-0.8	75
0.8-0.85	3
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	0.8444	NPC44830
Intermediate Similarity	0.8315	NPC127343
Intermediate Similarity	0.8043	NPC285773
Intermediate Similarity	0.7917	NPC9822
Intermediate Similarity	0.7872	NPC95965
Intermediate Similarity	0.7755	NPC187725
Intermediate Similarity	0.7755	NPC141607
Intermediate Similarity	0.7708	NPC322387
Intermediate Similarity	0.77	NPC172925
Intermediate Similarity	0.7653	NPC86670
Intermediate Similarity	0.7653	NPC274455
Intermediate Similarity	0.7653	NPC70940
Intermediate Similarity	0.7629	NPC477693
Intermediate Similarity	0.7629	NPC477704
Intermediate Similarity	0.7629	NPC329064
Intermediate Similarity	0.7576	NPC86987
Intermediate Similarity	0.7549	NPC477767
Intermediate Similarity	0.7525	NPC206764
Intermediate Similarity	0.75	NPC136810
Intermediate Similarity	0.75	NPC128248
Intermediate Similarity	0.75	NPC133809
Intermediate Similarity	0.75	NPC225079
Intermediate Similarity	0.7476	NPC271475
Intermediate Similarity	0.7474	NPC288903
Intermediate Similarity	0.7426	NPC34243
Intermediate Similarity	0.7419	NPC272260
Intermediate Similarity	0.74	NPC317645
Intermediate Similarity	0.7391	NPC9796
Intermediate Similarity	0.7379	NPC289201
Intermediate Similarity	0.7374	NPC231591
Intermediate Similarity	0.7358	NPC329556
Intermediate Similarity	0.7333	NPC264728
Intermediate Similarity	0.7327	NPC323164
Intermediate Similarity	0.732	NPC123476
Intermediate Similarity	0.732	NPC475710
Intermediate Similarity	0.732	NPC294134
Intermediate Similarity	0.73	NPC84288
Intermediate Similarity	0.7234	NPC151405
Intermediate Similarity	0.7234	NPC139901
Intermediate Similarity	0.7228	NPC110704
Intermediate Similarity	0.7222	NPC155429
Intermediate Similarity	0.7212	NPC226041
Intermediate Similarity	0.7212	NPC270654
Intermediate Similarity	0.7196	NPC255676
Intermediate Similarity	0.7191	NPC5324
Intermediate Similarity	0.7188	NPC323103
Intermediate Similarity	0.7188	NPC73637
Intermediate Similarity	0.7188	NPC121478
Intermediate Similarity	0.717	NPC94487
Intermediate Similarity	0.7158	NPC184030
Intermediate Similarity	0.7158	NPC164449
Intermediate Similarity	0.7156	NPC142326
Intermediate Similarity	0.7156	NPC94751
Intermediate Similarity	0.7143	NPC120393
Intermediate Similarity	0.713	NPC329282
Intermediate Similarity	0.7129	NPC185501
Intermediate Similarity	0.7115	NPC469893
Intermediate Similarity	0.7115	NPC261947
Intermediate Similarity	0.7113	NPC270507
Intermediate Similarity	0.7103	NPC474820
Intermediate Similarity	0.7103	NPC475978
Intermediate Similarity	0.7091	NPC156648
Intermediate Similarity	0.7087	NPC261181
Intermediate Similarity	0.7075	NPC221825
Intermediate Similarity	0.7064	NPC105899
Intermediate Similarity	0.7054	NPC319579
Intermediate Similarity	0.7048	NPC10781
Intermediate Similarity	0.7048	NPC122493
Intermediate Similarity	0.7048	NPC324569
Intermediate Similarity	0.7048	NPC469891
Intermediate Similarity	0.7048	NPC469890
Intermediate Similarity	0.7048	NPC469892
Intermediate Similarity	0.7048	NPC293628
Intermediate Similarity	0.701	NPC103387
Intermediate Similarity	0.701	NPC475199
Intermediate Similarity	0.701	NPC283012
Intermediate Similarity	0.7	NPC244933
Intermediate Similarity	0.7	NPC85560
Remote Similarity	0.6981	NPC160548
Remote Similarity	0.6981	NPC210529
Remote Similarity	0.6981	NPC175852
Remote Similarity	0.6981	NPC229242
Remote Similarity	0.6979	NPC477703
Remote Similarity	0.6979	NPC121800
Remote Similarity	0.6972	NPC19136
Remote Similarity	0.6972	NPC8931
Remote Similarity	0.6972	NPC120693
Remote Similarity	0.6972	NPC261573
Remote Similarity	0.697	NPC99482
Remote Similarity	0.6961	NPC213156
Remote Similarity	0.6961	NPC240108
Remote Similarity	0.6961	NPC62765
Remote Similarity	0.6939	NPC477770
Remote Similarity	0.6916	NPC54647
Remote Similarity	0.6916	NPC275104
Remote Similarity	0.6916	NPC12730
Remote Similarity	0.6916	NPC245561
Remote Similarity	0.6916	NPC217621
Remote Similarity	0.6916	NPC7435
Remote Similarity	0.6909	NPC321670
Remote Similarity	0.6903	NPC475002
Remote Similarity	0.6903	NPC95126
Remote Similarity	0.6887	NPC103048
Remote Similarity	0.6887	NPC253423
Remote Similarity	0.6875	NPC318327
Remote Similarity	0.6875	NPC281604
Remote Similarity	0.6875	NPC170484
Remote Similarity	0.6869	NPC267704
Remote Similarity	0.6854	NPC36440
Remote Similarity	0.6852	NPC42211
Remote Similarity	0.6852	NPC52472
Remote Similarity	0.6852	NPC158623
Remote Similarity	0.6848	NPC208302
Remote Similarity	0.6848	NPC74458
Remote Similarity	0.6847	NPC69332
Remote Similarity	0.6847	NPC70843
Remote Similarity	0.6847	NPC29989
Remote Similarity	0.6847	NPC188677
Remote Similarity	0.6847	NPC95178
Remote Similarity	0.6842	NPC66208
Remote Similarity	0.6842	NPC474689
Remote Similarity	0.6842	NPC179726
Remote Similarity	0.6832	NPC69057
Remote Similarity	0.6832	NPC194326
Remote Similarity	0.6822	NPC317280
Remote Similarity	0.6822	NPC179411
Remote Similarity	0.6822	NPC329387
Remote Similarity	0.6818	NPC269644
Remote Similarity	0.6804	NPC95868
Remote Similarity	0.6804	NPC71664
Remote Similarity	0.6792	NPC61944
Remote Similarity	0.6792	NPC12695
Remote Similarity	0.6789	NPC284477
Remote Similarity	0.6789	NPC304873
Remote Similarity	0.6789	NPC25458
Remote Similarity	0.6786	NPC20485
Remote Similarity	0.6783	NPC93287
Remote Similarity	0.6774	NPC285679
Remote Similarity	0.6774	NPC271437
Remote Similarity	0.6768	NPC273758
Remote Similarity	0.6765	NPC325441
Remote Similarity	0.6759	NPC476042
Remote Similarity	0.6759	NPC118343
Remote Similarity	0.6757	NPC471186
Remote Similarity	0.6757	NPC269457
Remote Similarity	0.6757	NPC474307
Remote Similarity	0.6757	NPC472919
Remote Similarity	0.6752	NPC51345
Remote Similarity	0.6735	NPC273033
Remote Similarity	0.6735	NPC12936
Remote Similarity	0.6733	NPC318107
Remote Similarity	0.6727	NPC160382
Remote Similarity	0.6727	NPC247976
Remote Similarity	0.6727	NPC164859
Remote Similarity	0.6727	NPC13426
Remote Similarity	0.6726	NPC31274
Remote Similarity	0.6724	NPC294458
Remote Similarity	0.6724	NPC471721
Remote Similarity	0.6702	NPC208075
Remote Similarity	0.6702	NPC108218
Remote Similarity	0.67	NPC44546
Remote Similarity	0.6697	NPC282895
Remote Similarity	0.6696	NPC193640
Remote Similarity	0.6696	NPC25385
Remote Similarity	0.6696	NPC475905
Remote Similarity	0.6696	NPC158282
Remote Similarity	0.6667	NPC322598
Remote Similarity	0.6667	NPC88141
Remote Similarity	0.6667	NPC221275
Remote Similarity	0.6667	NPC249067
Remote Similarity	0.6667	NPC77273
Remote Similarity	0.6639	NPC325295
Remote Similarity	0.6639	NPC76308
Remote Similarity	0.6638	NPC306977
Remote Similarity	0.6638	NPC242957
Remote Similarity	0.6638	NPC477475
Remote Similarity	0.6638	NPC206414
Remote Similarity	0.6638	NPC477476
Remote Similarity	0.6638	NPC287055
Remote Similarity	0.6637	NPC249811
Remote Similarity	0.6637	NPC21929
Remote Similarity	0.6636	NPC474112
Remote Similarity	0.6635	NPC258627
Remote Similarity	0.6635	NPC172128
Remote Similarity	0.6632	NPC32203
Remote Similarity	0.6632	NPC189371
Remote Similarity	0.6632	NPC206800
Remote Similarity	0.661	NPC9274
Remote Similarity	0.6609	NPC321252
Remote Similarity	0.6609	NPC252544
Remote Similarity	0.6607	NPC13495
Remote Similarity	0.6607	NPC67043
Remote Similarity	0.6607	NPC134120
Remote Similarity	0.6606	NPC228435
Remote Similarity	0.6606	NPC325497
Remote Similarity	0.66	NPC208183
Remote Similarity	0.66	NPC243289
Remote Similarity	0.6598	NPC137847
Remote Similarity	0.6598	NPC103488
Remote Similarity	0.6598	NPC76455

Drug Structure

NPD5206 OpenBabel08211706322D 27 28 0 0 1 0 0 0 0 0999 V2000 -5.1962 -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 -4.3301 -1.5000 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 0.8660 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 0.0000 1.0000 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 -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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 0.0000 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 -1.7321 1.0000 0.0000 C 0 0 3 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 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002244
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24770514
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.15
ALogP	-0.1914
MLogP	3.44
XLogP	8.814
HDA	2
HBD	1
Rotatable Bonds	14
TPSA	87.9
RO5 Violation	2