NPASS drugs

Drug Information

Drug ID:	NPD6864
Drug Name:	Ezatiostat Hydrochloride
Molecular Formula:	C27H35N3O6S.ClH
Canonical SMILES:	CCOC(=O)[C@H](CCC(=N[C@H](C(=N[C@H](c1ccccc1)C(=O)OCC)O)CSCc1ccccc1)O)N.Cl
Standard InCHI:	InChI=1S/C27H35N3O6S.ClH/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20;/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32);1H/t21-,22-,24+;/m0./s1
Standard InCHIKey:	XJDYQYNYISTAMO-GFDYFVENSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6864

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	78
0.1-0.2	591
0.2-0.3	2212
0.3-0.4	9407
0.4-0.5	14750
0.5-0.6	3382
0.6-0.7	434
0.7-0.8	36
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	0.7907	NPC319579
Intermediate Similarity	0.7786	NPC474584
Intermediate Similarity	0.7744	NPC197470
Intermediate Similarity	0.7698	NPC4974
Intermediate Similarity	0.7681	NPC35996
Intermediate Similarity	0.763	NPC169328
Intermediate Similarity	0.7574	NPC310467
Intermediate Similarity	0.755	NPC105717
Intermediate Similarity	0.7462	NPC327481
Intermediate Similarity	0.745	NPC468984
Intermediate Similarity	0.7447	NPC47667
Intermediate Similarity	0.7444	NPC329011
Intermediate Similarity	0.7394	NPC477937
Intermediate Similarity	0.7379	NPC246913
Intermediate Similarity	0.7364	NPC164859
Intermediate Similarity	0.7355	NPC286551
Intermediate Similarity	0.7343	NPC199738
Intermediate Similarity	0.7343	NPC210950
Intermediate Similarity	0.7338	NPC190663
Intermediate Similarity	0.7338	NPC45777
Intermediate Similarity	0.7338	NPC477061
Intermediate Similarity	0.7319	NPC237420
Intermediate Similarity	0.7319	NPC314992
Intermediate Similarity	0.7248	NPC477557
Intermediate Similarity	0.7241	NPC325651
Intermediate Similarity	0.7234	NPC160493
Intermediate Similarity	0.7174	NPC2265
Intermediate Similarity	0.7161	NPC13470
Intermediate Similarity	0.7143	NPC326966
Intermediate Similarity	0.7133	NPC287358
Intermediate Similarity	0.7132	NPC12730
Intermediate Similarity	0.7099	NPC471317
Intermediate Similarity	0.7092	NPC478015
Intermediate Similarity	0.7092	NPC478014
Intermediate Similarity	0.7092	NPC478016
Intermediate Similarity	0.7092	NPC80150
Remote Similarity	0.6993	NPC91953
Remote Similarity	0.6993	NPC469360
Remote Similarity	0.6977	NPC293628
Remote Similarity	0.6977	NPC122493
Remote Similarity	0.6977	NPC10781
Remote Similarity	0.6964	NPC317725
Remote Similarity	0.6964	NPC317362
Remote Similarity	0.6964	NPC326407
Remote Similarity	0.6964	NPC318930
Remote Similarity	0.6954	NPC127741
Remote Similarity	0.6939	NPC111428
Remote Similarity	0.6928	NPC197921
Remote Similarity	0.6923	NPC71684
Remote Similarity	0.6908	NPC132636
Remote Similarity	0.6887	NPC314835
Remote Similarity	0.6884	NPC273814
Remote Similarity	0.6883	NPC161069
Remote Similarity	0.6867	NPC244866
Remote Similarity	0.6866	NPC67043
Remote Similarity	0.6859	NPC314114
Remote Similarity	0.6853	NPC476183
Remote Similarity	0.6846	NPC324569
Remote Similarity	0.6824	NPC296712
Remote Similarity	0.6813	NPC122590
Remote Similarity	0.6813	NPC473341
Remote Similarity	0.6806	NPC476184
Remote Similarity	0.6806	NPC476281
Remote Similarity	0.6795	NPC209509
Remote Similarity	0.6795	NPC322878
Remote Similarity	0.6768	NPC471527
Remote Similarity	0.6761	NPC470545
Remote Similarity	0.6761	NPC254088
Remote Similarity	0.6759	NPC27581
Remote Similarity	0.6753	NPC239762
Remote Similarity	0.6753	NPC163392
Remote Similarity	0.675	NPC300443
Remote Similarity	0.6741	NPC476198
Remote Similarity	0.6735	NPC474847
Remote Similarity	0.6732	NPC6570
Remote Similarity	0.673	NPC283783
Remote Similarity	0.6716	NPC202613
Remote Similarity	0.6713	NPC470546
Remote Similarity	0.6712	NPC476278
Remote Similarity	0.6709	NPC138775
Remote Similarity	0.6709	NPC477556
Remote Similarity	0.669	NPC470544
Remote Similarity	0.6689	NPC45191
Remote Similarity	0.6689	NPC246079
Remote Similarity	0.6667	NPC33742
Remote Similarity	0.6667	NPC476241
Remote Similarity	0.6667	NPC300315
Remote Similarity	0.6667	NPC476260
Remote Similarity	0.6647	NPC189116
Remote Similarity	0.6645	NPC470392
Remote Similarity	0.6641	NPC25565
Remote Similarity	0.6625	NPC2501
Remote Similarity	0.6624	NPC52748
Remote Similarity	0.6623	NPC43755
Remote Similarity	0.6622	NPC476179
Remote Similarity	0.6622	NPC476125
Remote Similarity	0.662	NPC188010
Remote Similarity	0.6609	NPC153554
Remote Similarity	0.6608	NPC306804
Remote Similarity	0.6603	NPC269398
Remote Similarity	0.6603	NPC263493
Remote Similarity	0.6596	NPC276949
Remote Similarity	0.6596	NPC35850
Remote Similarity	0.6591	NPC311242
Remote Similarity	0.6591	NPC473501
Remote Similarity	0.6591	NPC475439
Remote Similarity	0.6582	NPC471680
Remote Similarity	0.6577	NPC136453
Remote Similarity	0.6565	NPC58674
Remote Similarity	0.6562	NPC471821
Remote Similarity	0.6562	NPC471820
Remote Similarity	0.6561	NPC139326
Remote Similarity	0.6556	NPC478147
Remote Similarity	0.6556	NPC477526
Remote Similarity	0.6556	NPC69496
Remote Similarity	0.6552	NPC319950
Remote Similarity	0.6549	NPC471318
Remote Similarity	0.6545	NPC56635
Remote Similarity	0.6544	NPC194390
Remote Similarity	0.6544	NPC88267
Remote Similarity	0.6544	NPC113326
Remote Similarity	0.6544	NPC224610
Remote Similarity	0.6541	NPC262077
Remote Similarity	0.6536	NPC233910
Remote Similarity	0.6536	NPC245836
Remote Similarity	0.6533	NPC105114
Remote Similarity	0.6533	NPC152850
Remote Similarity	0.6533	NPC89923
Remote Similarity	0.6533	NPC239990
Remote Similarity	0.6533	NPC71933
Remote Similarity	0.6529	NPC315388
Remote Similarity	0.6519	NPC72401
Remote Similarity	0.6519	NPC476978
Remote Similarity	0.6519	NPC325339
Remote Similarity	0.6516	NPC68865
Remote Similarity	0.6516	NPC471264
Remote Similarity	0.6516	NPC471265
Remote Similarity	0.6512	NPC159178
Remote Similarity	0.6512	NPC209764
Remote Similarity	0.6512	NPC471307
Remote Similarity	0.6512	NPC74936
Remote Similarity	0.6512	NPC172128
Remote Similarity	0.6512	NPC78041
Remote Similarity	0.6512	NPC258627
Remote Similarity	0.6512	NPC141139
Remote Similarity	0.6512	NPC121872
Remote Similarity	0.651	NPC101719
Remote Similarity	0.6506	NPC62104
Remote Similarity	0.6506	NPC1390
Remote Similarity	0.6503	NPC108847
Remote Similarity	0.65	NPC329761
Remote Similarity	0.65	NPC145113
Remote Similarity	0.65	NPC225648
Remote Similarity	0.6496	NPC211551
Remote Similarity	0.6491	NPC46009
Remote Similarity	0.649	NPC473322
Remote Similarity	0.6488	NPC471051
Remote Similarity	0.6488	NPC471052
Remote Similarity	0.6488	NPC471053
Remote Similarity	0.6478	NPC5620
Remote Similarity	0.6474	NPC92784
Remote Similarity	0.6474	NPC470884
Remote Similarity	0.6474	NPC476133
Remote Similarity	0.6474	NPC98424
Remote Similarity	0.6474	NPC178662
Remote Similarity	0.6457	NPC269750
Remote Similarity	0.6457	NPC194671
Remote Similarity	0.6456	NPC57976
Remote Similarity	0.645	NPC217804
Remote Similarity	0.645	NPC22883
Remote Similarity	0.645	NPC210377
Remote Similarity	0.645	NPC5719
Remote Similarity	0.6443	NPC222466
Remote Similarity	0.6442	NPC470274
Remote Similarity	0.6442	NPC162104
Remote Similarity	0.6441	NPC469831
Remote Similarity	0.6439	NPC161972
Remote Similarity	0.6439	NPC303045
Remote Similarity	0.6434	NPC9822
Remote Similarity	0.6434	NPC470877
Remote Similarity	0.6433	NPC268841
Remote Similarity	0.6433	NPC46098
Remote Similarity	0.6433	NPC307357
Remote Similarity	0.6429	NPC158854
Remote Similarity	0.6424	NPC476353
Remote Similarity	0.6424	NPC469903
Remote Similarity	0.642	NPC132771
Remote Similarity	0.6419	NPC84281
Remote Similarity	0.6419	NPC291027
Remote Similarity	0.6419	NPC317474
Remote Similarity	0.6419	NPC169485
Remote Similarity	0.6419	NPC142577
Remote Similarity	0.6419	NPC474862
Remote Similarity	0.6419	NPC213126
Remote Similarity	0.6418	NPC322598
Remote Similarity	0.6418	NPC132931
Remote Similarity	0.6416	NPC273755
Remote Similarity	0.6412	NPC15068
Remote Similarity	0.6405	NPC255447
Remote Similarity	0.6405	NPC157311

Drug Structure

NPD6864 OpenBabel08211710072D 42 42 0 0 1 0 0 0 0 0999 V2000 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -4.0041 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 20 24 1 0 0 0 0 21 15 1 1 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 18 1 6 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 29 2 3 0 0 0 23 31 1 0 0 0 0 24 27 1 6 0 0 0 24 30 1 0 0 0 0 25 30 2 3 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 35 1 0 0 0 0 27 34 2 0 0 0 0 27 36 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 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	529.22
ALogP	-0.5006
MLogP	3.33
XLogP	6.002
HDA	9
HBD	3
Rotatable Bonds	22
TPSA	169.1
RO5 Violation	2