NPASS drugs

Drug Information

Drug ID:	NPD6119
Drug Name:
Molecular Formula:	C24H41N3O6S2
Canonical SMILES:	CCC([C@H](NC[C@H](CS)N)CO[C@H](C(=N[C@H](C(=O)OC)CCS(=O)(=O)C)O)Cc1ccccc1)C
Standard InCHI:	InChI=1S/C24H41N3O6S2/c1-5-17(2)21(26-14-19(25)16-34)15-33-22(13-18-9-7-6-8-10-18)23(28)27-20(24(29)32-3)11-12-35(4,30)31/h6-10,17,19-22,26,34H,5,11-16,25H2,1-4H3,(H,27,28)/t17?,19-,20+,21-,22+/m1/s1
Standard InCHIKey:	XDPAYLCHZOZGMW-DOKCZXGGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6119

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	533
0.2-0.3	2403
0.3-0.4	12285
0.4-0.5	13695
0.5-0.6	1526
0.6-0.7	321
0.7-0.8	53
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	0.7778	NPC286551
Intermediate Similarity	0.774	NPC127741
Intermediate Similarity	0.7664	NPC237420
Intermediate Similarity	0.7554	NPC476183
Intermediate Similarity	0.7536	NPC314992
Intermediate Similarity	0.7518	NPC2265
Intermediate Similarity	0.7516	NPC105717
Intermediate Similarity	0.75	NPC68865
Intermediate Similarity	0.75	NPC476281
Intermediate Similarity	0.75	NPC476184
Intermediate Similarity	0.7434	NPC322878
Intermediate Similarity	0.7394	NPC476278
Intermediate Similarity	0.7343	NPC476241
Intermediate Similarity	0.7343	NPC476260
Intermediate Similarity	0.7303	NPC468984
Intermediate Similarity	0.7292	NPC476125
Intermediate Similarity	0.7292	NPC476179
Intermediate Similarity	0.7273	NPC35996
Intermediate Similarity	0.7267	NPC471527
Intermediate Similarity	0.7237	NPC168113
Intermediate Similarity	0.723	NPC246079
Intermediate Similarity	0.7214	NPC169328
Intermediate Similarity	0.7208	NPC315266
Intermediate Similarity	0.7195	NPC15068
Intermediate Similarity	0.719	NPC197682
Intermediate Similarity	0.719	NPC176226
Intermediate Similarity	0.7171	NPC46098
Intermediate Similarity	0.7171	NPC307357
Intermediate Similarity	0.7171	NPC268841
Intermediate Similarity	0.7163	NPC310467
Intermediate Similarity	0.7152	NPC63040
Intermediate Similarity	0.7134	NPC210377
Intermediate Similarity	0.7134	NPC5719
Intermediate Similarity	0.7134	NPC217804
Intermediate Similarity	0.7134	NPC22883
Intermediate Similarity	0.7115	NPC145113
Intermediate Similarity	0.7115	NPC135121
Intermediate Similarity	0.7101	NPC273814
Intermediate Similarity	0.7101	NPC474584
Intermediate Similarity	0.7099	NPC1390
Intermediate Similarity	0.7099	NPC62104
Intermediate Similarity	0.7097	NPC201244
Intermediate Similarity	0.7097	NPC477217
Intermediate Similarity	0.7095	NPC300315
Intermediate Similarity	0.7092	NPC254088
Intermediate Similarity	0.7044	NPC162104
Intermediate Similarity	0.7039	NPC471264
Intermediate Similarity	0.7039	NPC6570
Intermediate Similarity	0.7039	NPC471265
Intermediate Similarity	0.7037	NPC327481
Intermediate Similarity	0.7032	NPC52748
Intermediate Similarity	0.7025	NPC2501
Intermediate Similarity	0.7014	NPC71684
Remote Similarity	0.6981	NPC7817
Remote Similarity	0.6981	NPC475168
Remote Similarity	0.6962	NPC471821
Remote Similarity	0.6962	NPC471820
Remote Similarity	0.695	NPC197470
Remote Similarity	0.6948	NPC239762
Remote Similarity	0.6948	NPC163392
Remote Similarity	0.6948	NPC476259
Remote Similarity	0.6944	NPC45777
Remote Similarity	0.6944	NPC477061
Remote Similarity	0.6944	NPC190663
Remote Similarity	0.6943	NPC81026
Remote Similarity	0.6943	NPC262077
Remote Similarity	0.6941	NPC318930
Remote Similarity	0.6941	NPC326407
Remote Similarity	0.6941	NPC317725
Remote Similarity	0.6941	NPC317362
Remote Similarity	0.6933	NPC197743
Remote Similarity	0.6933	NPC297145
Remote Similarity	0.6918	NPC283783
Remote Similarity	0.6918	NPC13470
Remote Similarity	0.6903	NPC469426
Remote Similarity	0.6903	NPC269398
Remote Similarity	0.6903	NPC263493
Remote Similarity	0.6903	NPC469427
Remote Similarity	0.6899	NPC329761
Remote Similarity	0.6899	NPC225648
Remote Similarity	0.6894	NPC122590
Remote Similarity	0.6894	NPC473341
Remote Similarity	0.6892	NPC477937
Remote Similarity	0.6879	NPC266741
Remote Similarity	0.6859	NPC161069
Remote Similarity	0.6859	NPC139326
Remote Similarity	0.6852	NPC470902
Remote Similarity	0.6849	NPC160493
Remote Similarity	0.6832	NPC300443
Remote Similarity	0.6815	NPC476978
Remote Similarity	0.6783	NPC470544
Remote Similarity	0.6774	NPC470884
Remote Similarity	0.6774	NPC476133
Remote Similarity	0.6774	NPC178662
Remote Similarity	0.6774	NPC98424
Remote Similarity	0.6774	NPC92784
Remote Similarity	0.6774	NPC132636
Remote Similarity	0.6772	NPC209509
Remote Similarity	0.6772	NPC5620
Remote Similarity	0.6766	NPC471053
Remote Similarity	0.6766	NPC471051
Remote Similarity	0.6766	NPC471052
Remote Similarity	0.6753	NPC314835
Remote Similarity	0.6736	NPC470545
Remote Similarity	0.6735	NPC252878
Remote Similarity	0.6733	NPC319766
Remote Similarity	0.6726	NPC63931
Remote Similarity	0.6714	NPC319579
Remote Similarity	0.6712	NPC80150
Remote Similarity	0.6711	NPC47667
Remote Similarity	0.669	NPC470546
Remote Similarity	0.6689	NPC6975
Remote Similarity	0.6689	NPC46427
Remote Similarity	0.6688	NPC197921
Remote Similarity	0.6687	NPC138775
Remote Similarity	0.6667	NPC202521
Remote Similarity	0.6667	NPC329011
Remote Similarity	0.6667	NPC60516
Remote Similarity	0.6667	NPC471680
Remote Similarity	0.6647	NPC209463
Remote Similarity	0.6646	NPC39431
Remote Similarity	0.6646	NPC91953
Remote Similarity	0.6646	NPC469360
Remote Similarity	0.6625	NPC314114
Remote Similarity	0.6611	NPC102959
Remote Similarity	0.6605	NPC129666
Remote Similarity	0.66	NPC474847
Remote Similarity	0.66	NPC101719
Remote Similarity	0.66	NPC4974
Remote Similarity	0.6599	NPC478014
Remote Similarity	0.6599	NPC478015
Remote Similarity	0.6599	NPC478016
Remote Similarity	0.6599	NPC476990
Remote Similarity	0.6597	NPC101139
Remote Similarity	0.6594	NPC67043
Remote Similarity	0.659	NPC273755
Remote Similarity	0.659	NPC248670
Remote Similarity	0.6587	NPC24617
Remote Similarity	0.6584	NPC311658
Remote Similarity	0.6584	NPC128237
Remote Similarity	0.6584	NPC83790
Remote Similarity	0.657	NPC196091
Remote Similarity	0.657	NPC46009
Remote Similarity	0.6569	NPC164859
Remote Similarity	0.6562	NPC313867
Remote Similarity	0.6562	NPC316008
Remote Similarity	0.6561	NPC89489
Remote Similarity	0.6558	NPC326966
Remote Similarity	0.6552	NPC471165
Remote Similarity	0.6548	NPC114806
Remote Similarity	0.6533	NPC222466
Remote Similarity	0.6533	NPC22746
Remote Similarity	0.6532	NPC89831
Remote Similarity	0.6527	NPC326349
Remote Similarity	0.6527	NPC323336
Remote Similarity	0.6522	NPC88267
Remote Similarity	0.6522	NPC224610
Remote Similarity	0.6522	NPC314358
Remote Similarity	0.6522	NPC194390
Remote Similarity	0.6522	NPC113326
Remote Similarity	0.6516	NPC287401
Remote Similarity	0.6514	NPC50016
Remote Similarity	0.6512	NPC186617
Remote Similarity	0.6509	NPC73655
Remote Similarity	0.6506	NPC473580
Remote Similarity	0.6506	NPC476268
Remote Similarity	0.65	NPC314388
Remote Similarity	0.65	NPC315283
Remote Similarity	0.6497	NPC153554
Remote Similarity	0.649	NPC474479
Remote Similarity	0.6474	NPC471568
Remote Similarity	0.6474	NPC248283
Remote Similarity	0.6474	NPC141050
Remote Similarity	0.6474	NPC473693
Remote Similarity	0.6471	NPC469666
Remote Similarity	0.6467	NPC302715
Remote Similarity	0.6464	NPC4910
Remote Similarity	0.6464	NPC94862
Remote Similarity	0.6461	NPC476321
Remote Similarity	0.6458	NPC474544
Remote Similarity	0.6458	NPC1986
Remote Similarity	0.6457	NPC26108
Remote Similarity	0.6457	NPC473354
Remote Similarity	0.6456	NPC477557
Remote Similarity	0.6452	NPC246913
Remote Similarity	0.6442	NPC240848
Remote Similarity	0.6441	NPC45037
Remote Similarity	0.6438	NPC77905
Remote Similarity	0.6438	NPC239357
Remote Similarity	0.6425	NPC471526
Remote Similarity	0.6418	NPC58674
Remote Similarity	0.6417	NPC477527
Remote Similarity	0.6416	NPC280022
Remote Similarity	0.6416	NPC315388
Remote Similarity	0.641	NPC307123
Remote Similarity	0.641	NPC247018
Remote Similarity	0.641	NPC97870
Remote Similarity	0.6398	NPC204546
Remote Similarity	0.6389	NPC471048
Remote Similarity	0.6389	NPC471050

Drug Structure

NPD6119 OpenBabel08211708292D 40 40 0 0 1 0 0 0 0 0999 V2000 -7.7942 1.5000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 -5.1962 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 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 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 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -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 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 32 1 0 0 0 0 4 35 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 14 26 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 19 14 1 1 0 0 0 19 25 1 0 0 0 0 20 11 1 6 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 15 1 1 0 0 0 21 26 1 0 0 0 0 22 13 1 1 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 27 2 3 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 32 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 28 39 1 0 0 0 0 30 35 2 0 0 0 0 31 35 2 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012081
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9893250
ChEBI
CAS Number

Drug Properties

Molecular Weight	531.24
ALogP	-1.9042
MLogP	2.89
XLogP	4.373
HDA	9
HBD	3
Rotatable Bonds	25
TPSA	187.49
RO5 Violation	1