NPASS drugs

Drug Information

Drug ID:	NPD3407
Drug Name:	Elesclomol
Molecular Formula:	C19H20N4O2S2
Canonical SMILES:	CN(C(=S)c1ccccc1)N=C(CC(=NN(C(=S)c1ccccc1)C)O)O
Standard InCHI:	InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)
Standard InCHIKey:	BKJIXTWSNXCKJH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3407

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	74
0.1-0.2	1379
0.2-0.3	8828
0.3-0.4	12870
0.4-0.5	6480
0.5-0.6	1126
0.6-0.7	118
0.7-0.8	15
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	0.7379	NPC470877
Intermediate Similarity	0.7308	NPC78041
Intermediate Similarity	0.7308	NPC74936
Intermediate Similarity	0.7308	NPC141139
Intermediate Similarity	0.7308	NPC159178
Intermediate Similarity	0.7308	NPC471307
Intermediate Similarity	0.7308	NPC209764
Intermediate Similarity	0.7308	NPC121872
Intermediate Similarity	0.7184	NPC473031
Intermediate Similarity	0.7143	NPC172128
Intermediate Similarity	0.7103	NPC471309
Intermediate Similarity	0.7087	NPC203076
Intermediate Similarity	0.7064	NPC311242
Intermediate Similarity	0.7037	NPC108339
Intermediate Similarity	0.7019	NPC471638
Remote Similarity	0.6972	NPC25565
Remote Similarity	0.6952	NPC12429
Remote Similarity	0.6939	NPC271642
Remote Similarity	0.6916	NPC245259
Remote Similarity	0.6909	NPC473501
Remote Similarity	0.6909	NPC475439
Remote Similarity	0.6881	NPC161972
Remote Similarity	0.6881	NPC303045
Remote Similarity	0.6837	NPC98976
Remote Similarity	0.6818	NPC471320
Remote Similarity	0.6818	NPC471319
Remote Similarity	0.6759	NPC226438
Remote Similarity	0.6757	NPC33168
Remote Similarity	0.6754	NPC202613
Remote Similarity	0.6754	NPC471317
Remote Similarity	0.6735	NPC299134
Remote Similarity	0.6731	NPC169016
Remote Similarity	0.6727	NPC58674
Remote Similarity	0.6634	NPC12857
Remote Similarity	0.6609	NPC471310
Remote Similarity	0.6606	NPC470926
Remote Similarity	0.6585	NPC470544
Remote Similarity	0.6581	NPC45033
Remote Similarity	0.6552	NPC224610
Remote Similarity	0.6552	NPC194390
Remote Similarity	0.6552	NPC88267
Remote Similarity	0.6552	NPC113326
Remote Similarity	0.6538	NPC14326
Remote Similarity	0.6532	NPC470545
Remote Similarity	0.6514	NPC78154
Remote Similarity	0.6509	NPC3210
Remote Similarity	0.6496	NPC143516
Remote Similarity	0.648	NPC470546
Remote Similarity	0.6476	NPC104070
Remote Similarity	0.6465	NPC244738
Remote Similarity	0.6441	NPC130898
Remote Similarity	0.6441	NPC474804
Remote Similarity	0.6441	NPC474973
Remote Similarity	0.6396	NPC473661
Remote Similarity	0.6364	NPC316108
Remote Similarity	0.6364	NPC319579
Remote Similarity	0.6356	NPC211551
Remote Similarity	0.6339	NPC469330
Remote Similarity	0.633	NPC262393
Remote Similarity	0.6321	NPC474088
Remote Similarity	0.6321	NPC119677
Remote Similarity	0.6311	NPC475013
Remote Similarity	0.6293	NPC469457
Remote Similarity	0.629	NPC33742
Remote Similarity	0.6283	NPC329430
Remote Similarity	0.627	NPC254088
Remote Similarity	0.625	NPC45777
Remote Similarity	0.625	NPC477061
Remote Similarity	0.6239	NPC291610
Remote Similarity	0.621	NPC476048
Remote Similarity	0.621	NPC35850
Remote Similarity	0.621	NPC276949
Remote Similarity	0.6202	NPC71684
Remote Similarity	0.6198	NPC24101
Remote Similarity	0.6198	NPC96224
Remote Similarity	0.6198	NPC473676
Remote Similarity	0.619	NPC239357
Remote Similarity	0.619	NPC192623
Remote Similarity	0.6182	NPC325441
Remote Similarity	0.6168	NPC15839
Remote Similarity	0.6167	NPC471447
Remote Similarity	0.6167	NPC231705
Remote Similarity	0.6167	NPC327481
Remote Similarity	0.6167	NPC473498
Remote Similarity	0.616	NPC471318
Remote Similarity	0.6147	NPC258046
Remote Similarity	0.6142	NPC313449
Remote Similarity	0.6129	NPC474584
Remote Similarity	0.6124	NPC476990
Remote Similarity	0.6117	NPC139658
Remote Similarity	0.6107	NPC471315
Remote Similarity	0.6107	NPC471314
Remote Similarity	0.6102	NPC239854
Remote Similarity	0.61	NPC219246
Remote Similarity	0.6091	NPC17497
Remote Similarity	0.6091	NPC305602
Remote Similarity	0.6091	NPC198747
Remote Similarity	0.609	NPC477937
Remote Similarity	0.6087	NPC317400
Remote Similarity	0.6083	NPC473418
Remote Similarity	0.608	NPC296163
Remote Similarity	0.6077	NPC202521
Remote Similarity	0.6075	NPC73637
Remote Similarity	0.6075	NPC121478
Remote Similarity	0.6071	NPC92689
Remote Similarity	0.6071	NPC258627
Remote Similarity	0.6068	NPC12730
Remote Similarity	0.6063	NPC82963
Remote Similarity	0.6063	NPC147957
Remote Similarity	0.6058	NPC325662
Remote Similarity	0.6058	NPC98269
Remote Similarity	0.6053	NPC71140
Remote Similarity	0.6053	NPC322040
Remote Similarity	0.6053	NPC476483
Remote Similarity	0.6045	NPC476950
Remote Similarity	0.6033	NPC274089
Remote Similarity	0.6033	NPC191215
Remote Similarity	0.6031	NPC252878
Remote Similarity	0.602	NPC36440
Remote Similarity	0.6016	NPC169328
Remote Similarity	0.6016	NPC311737
Remote Similarity	0.6016	NPC258056
Remote Similarity	0.6016	NPC65855
Remote Similarity	0.6016	NPC38458
Remote Similarity	0.6016	NPC192209
Remote Similarity	0.6016	NPC292758
Remote Similarity	0.6015	NPC47667
Remote Similarity	0.6	NPC111428
Remote Similarity	0.6	NPC473322
Remote Similarity	0.6	NPC302169
Remote Similarity	0.6	NPC273814
Remote Similarity	0.6	NPC275467
Remote Similarity	0.6	NPC200964
Remote Similarity	0.5985	NPC6975
Remote Similarity	0.5985	NPC46427
Remote Similarity	0.5984	NPC142297
Remote Similarity	0.5984	NPC317254
Remote Similarity	0.5981	NPC231986
Remote Similarity	0.5981	NPC307456
Remote Similarity	0.5969	NPC310467
Remote Similarity	0.5969	NPC220698
Remote Similarity	0.5968	NPC474149
Remote Similarity	0.5966	NPC329375
Remote Similarity	0.5963	NPC133162
Remote Similarity	0.5956	NPC200589
Remote Similarity	0.5956	NPC300315
Remote Similarity	0.5956	NPC314431
Remote Similarity	0.5954	NPC273830
Remote Similarity	0.5952	NPC1986
Remote Similarity	0.5952	NPC187036
Remote Similarity	0.5952	NPC474544
Remote Similarity	0.595	NPC474695
Remote Similarity	0.5946	NPC53492
Remote Similarity	0.594	NPC22746
Remote Similarity	0.5938	NPC285926
Remote Similarity	0.5938	NPC14672
Remote Similarity	0.5938	NPC315276
Remote Similarity	0.5935	NPC153690
Remote Similarity	0.592	NPC275410
Remote Similarity	0.5917	NPC164859
Remote Similarity	0.5917	NPC178902
Remote Similarity	0.5917	NPC178681
Remote Similarity	0.5912	NPC255447
Remote Similarity	0.5909	NPC99482
Remote Similarity	0.5906	NPC205652
Remote Similarity	0.5906	NPC118202
Remote Similarity	0.5899	NPC184437
Remote Similarity	0.5897	NPC472258
Remote Similarity	0.5888	NPC475573
Remote Similarity	0.5888	NPC184030
Remote Similarity	0.5888	NPC164449
Remote Similarity	0.5888	NPC475289
Remote Similarity	0.5882	NPC214200
Remote Similarity	0.5882	NPC228400
Remote Similarity	0.5878	NPC53596
Remote Similarity	0.5878	NPC17388
Remote Similarity	0.5878	NPC160120
Remote Similarity	0.5878	NPC478016
Remote Similarity	0.5878	NPC289330
Remote Similarity	0.5878	NPC478014
Remote Similarity	0.5878	NPC478015
Remote Similarity	0.5878	NPC471308
Remote Similarity	0.5876	NPC22786
Remote Similarity	0.5865	NPC283130
Remote Similarity	0.5865	NPC328683
Remote Similarity	0.5865	NPC35996
Remote Similarity	0.5859	NPC288232
Remote Similarity	0.5859	NPC101139
Remote Similarity	0.5846	NPC237420
Remote Similarity	0.5826	NPC265521
Remote Similarity	0.5821	NPC222466
Remote Similarity	0.582	NPC167336
Remote Similarity	0.582	NPC476198
Remote Similarity	0.5816	NPC43755
Remote Similarity	0.5809	NPC319766
Remote Similarity	0.5806	NPC164802
Remote Similarity	0.5802	NPC43275
Remote Similarity	0.5802	NPC283760
Remote Similarity	0.5802	NPC226143
Remote Similarity	0.5802	NPC268572

Drug Structure

NPD3407 OpenBabel08211703112D 29 30 0 0 0 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 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 0.0000 1.0000 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 5.1962 3.0000 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 -0.0000 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 4.3301 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 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 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 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 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 22 1 0 0 0 0 2 23 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 3 0 0 0 16 24 1 0 0 0 0 17 21 2 3 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 23 1 0 0 0 0 19 27 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002284
DrugBank	DB05719
ChEMBL	CHEMBL1972860
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	300471
ChEBI	79369
CAS Number	488832-69-5

Drug Properties

Molecular Weight	400.10
ALogP	0.6048
MLogP	2.67
XLogP	5.779
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	135.84
RO5 Violation	1