NPASS drugs

Drug Information

Drug ID:	NPD5341
Drug Name:
Molecular Formula:	C22H34N6O4S
Canonical SMILES:	OC(=NCC1CCN(CC1)C(=N)N)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)C)Cc1ccccc1
Standard InCHI:	InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
Standard InCHIKey:	UCVAQBJLJIKTFJ-MOPGFXCFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5341

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	113
0.1-0.2	809
0.2-0.3	6608
0.3-0.4	16119
0.4-0.5	5695
0.5-0.6	1125
0.6-0.7	312
0.7-0.8	107
0.8-0.85	2
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	0.8346	NPC200964
Intermediate Similarity	0.8041	NPC311658
Intermediate Similarity	0.7943	NPC200589
Intermediate Similarity	0.7931	NPC132636
Intermediate Similarity	0.791	NPC315276
Intermediate Similarity	0.791	NPC14672
Intermediate Similarity	0.791	NPC285926
Intermediate Similarity	0.7899	NPC6975
Intermediate Similarity	0.7887	NPC255447
Intermediate Similarity	0.7817	NPC300315
Intermediate Similarity	0.7754	NPC202521
Intermediate Similarity	0.7754	NPC71684
Intermediate Similarity	0.7746	NPC473322
Intermediate Similarity	0.7746	NPC111428
Intermediate Similarity	0.7733	NPC314114
Intermediate Similarity	0.7721	NPC470545
Intermediate Similarity	0.7681	NPC476990
Intermediate Similarity	0.7673	NPC210377
Intermediate Similarity	0.7673	NPC217804
Intermediate Similarity	0.7673	NPC22883
Intermediate Similarity	0.7673	NPC5719
Intermediate Similarity	0.7664	NPC470546
Intermediate Similarity	0.766	NPC101719
Intermediate Similarity	0.7647	NPC470544
Intermediate Similarity	0.7643	NPC62104
Intermediate Similarity	0.7643	NPC1390
Intermediate Similarity	0.7625	NPC15068
Intermediate Similarity	0.7603	NPC141050
Intermediate Similarity	0.7589	NPC222466
Intermediate Similarity	0.758	NPC324850
Intermediate Similarity	0.7578	NPC63040
Intermediate Similarity	0.7571	NPC252878
Intermediate Similarity	0.7568	NPC89489
Intermediate Similarity	0.7551	NPC314835
Intermediate Similarity	0.755	NPC322878
Intermediate Similarity	0.7547	NPC73655
Intermediate Similarity	0.7531	NPC280022
Intermediate Similarity	0.7518	NPC46427
Intermediate Similarity	0.7518	NPC175726
Intermediate Similarity	0.7518	NPC474082
Intermediate Similarity	0.7517	NPC130309
Intermediate Similarity	0.75	NPC33742
Intermediate Similarity	0.7483	NPC52748
Intermediate Similarity	0.7483	NPC477937
Intermediate Similarity	0.7483	NPC248283
Intermediate Similarity	0.745	NPC470884
Intermediate Similarity	0.745	NPC98424
Intermediate Similarity	0.745	NPC92784
Intermediate Similarity	0.745	NPC476133
Intermediate Similarity	0.745	NPC178662
Intermediate Similarity	0.7434	NPC315266
Intermediate Similarity	0.7423	NPC129486
Intermediate Similarity	0.7394	NPC475532
Intermediate Similarity	0.7391	NPC239357
Intermediate Similarity	0.7389	NPC473002
Intermediate Similarity	0.7355	NPC283783
Intermediate Similarity	0.7349	NPC165285
Intermediate Similarity	0.7342	NPC469903
Intermediate Similarity	0.732	NPC209509
Intermediate Similarity	0.7303	NPC77905
Intermediate Similarity	0.7299	NPC35850
Intermediate Similarity	0.7299	NPC276949
Intermediate Similarity	0.7297	NPC287401
Intermediate Similarity	0.729	NPC471820
Intermediate Similarity	0.729	NPC471821
Intermediate Similarity	0.7273	NPC262077
Intermediate Similarity	0.7273	NPC198254
Intermediate Similarity	0.7273	NPC274198
Intermediate Similarity	0.7267	NPC471264
Intermediate Similarity	0.7267	NPC471265
Intermediate Similarity	0.7255	NPC476978
Intermediate Similarity	0.7244	NPC2501
Intermediate Similarity	0.7226	NPC474584
Intermediate Similarity	0.7226	NPC16188
Intermediate Similarity	0.7222	NPC22746
Intermediate Similarity	0.7219	NPC119652
Intermediate Similarity	0.7219	NPC97526
Intermediate Similarity	0.7215	NPC122590
Intermediate Similarity	0.7208	NPC5620
Intermediate Similarity	0.719	NPC161069
Intermediate Similarity	0.7176	NPC153554
Intermediate Similarity	0.7171	NPC163392
Intermediate Similarity	0.7171	NPC239762
Intermediate Similarity	0.7169	NPC276506
Intermediate Similarity	0.716	NPC469902
Intermediate Similarity	0.716	NPC473003
Intermediate Similarity	0.7152	NPC300443
Intermediate Similarity	0.7143	NPC17698
Intermediate Similarity	0.7124	NPC269398
Intermediate Similarity	0.7124	NPC263493
Intermediate Similarity	0.7114	NPC194857
Intermediate Similarity	0.7114	NPC32858
Intermediate Similarity	0.7107	NPC473341
Intermediate Similarity	0.7107	NPC286551
Intermediate Similarity	0.7101	NPC196243
Intermediate Similarity	0.7097	NPC471680
Intermediate Similarity	0.7089	NPC475168
Intermediate Similarity	0.7089	NPC7817
Intermediate Similarity	0.7078	NPC468984
Intermediate Similarity	0.7055	NPC471527
Intermediate Similarity	0.7055	NPC469901
Intermediate Similarity	0.7055	NPC469243
Intermediate Similarity	0.7037	NPC323336
Intermediate Similarity	0.7037	NPC326349
Intermediate Similarity	0.7029	NPC94862
Intermediate Similarity	0.7025	NPC129666
Intermediate Similarity	0.7019	NPC473580
Intermediate Similarity	0.7006	NPC138775
Intermediate Similarity	0.7	NPC202198
Remote Similarity	0.6994	NPC24617
Remote Similarity	0.6987	NPC313867
Remote Similarity	0.6987	NPC316008
Remote Similarity	0.6962	NPC105717
Remote Similarity	0.6962	NPC240848
Remote Similarity	0.6959	NPC319766
Remote Similarity	0.6957	NPC470902
Remote Similarity	0.6951	NPC114806
Remote Similarity	0.6951	NPC475544
Remote Similarity	0.6946	NPC328649
Remote Similarity	0.6943	NPC314358
Remote Similarity	0.6936	NPC473404
Remote Similarity	0.6933	NPC197743
Remote Similarity	0.6933	NPC297145
Remote Similarity	0.6928	NPC223207
Remote Similarity	0.6927	NPC302715
Remote Similarity	0.6923	NPC314388
Remote Similarity	0.6923	NPC315283
Remote Similarity	0.6909	NPC241794
Remote Similarity	0.6905	NPC469904
Remote Similarity	0.6903	NPC476989
Remote Similarity	0.6894	NPC56685
Remote Similarity	0.6893	NPC102959
Remote Similarity	0.689	NPC469898
Remote Similarity	0.6889	NPC477638
Remote Similarity	0.6889	NPC477632
Remote Similarity	0.6886	NPC304074
Remote Similarity	0.6886	NPC471771
Remote Similarity	0.6886	NPC290755
Remote Similarity	0.6883	NPC242159
Remote Similarity	0.6883	NPC313694
Remote Similarity	0.6854	NPC477636
Remote Similarity	0.6854	NPC61332
Remote Similarity	0.6854	NPC60516
Remote Similarity	0.6854	NPC240130
Remote Similarity	0.6851	NPC477639
Remote Similarity	0.6839	NPC46098
Remote Similarity	0.6839	NPC268841
Remote Similarity	0.6839	NPC307357
Remote Similarity	0.6838	NPC473418
Remote Similarity	0.6835	NPC319579
Remote Similarity	0.6832	NPC233702
Remote Similarity	0.6832	NPC162104
Remote Similarity	0.6828	NPC302169
Remote Similarity	0.6828	NPC27833
Remote Similarity	0.6807	NPC68650
Remote Similarity	0.6806	NPC220698
Remote Similarity	0.6805	NPC66490
Remote Similarity	0.68	NPC469666
Remote Similarity	0.6792	NPC225648
Remote Similarity	0.6792	NPC329761
Remote Similarity	0.6788	NPC474973
Remote Similarity	0.6788	NPC130898
Remote Similarity	0.6788	NPC474804
Remote Similarity	0.6788	NPC327481
Remote Similarity	0.6778	NPC477631
Remote Similarity	0.6776	NPC325479
Remote Similarity	0.6766	NPC471053
Remote Similarity	0.6766	NPC471051
Remote Similarity	0.6766	NPC471052
Remote Similarity	0.6752	NPC139326
Remote Similarity	0.6742	NPC96275
Remote Similarity	0.6736	NPC254088
Remote Similarity	0.6726	NPC63931
Remote Similarity	0.6715	NPC143516
Remote Similarity	0.671	NPC68865
Remote Similarity	0.671	NPC127741
Remote Similarity	0.6707	NPC476268
Remote Similarity	0.6687	NPC261934
Remote Similarity	0.6687	NPC5194
Remote Similarity	0.6687	NPC262166
Remote Similarity	0.6687	NPC145113
Remote Similarity	0.6686	NPC472999
Remote Similarity	0.6686	NPC61004
Remote Similarity	0.6667	NPC329011
Remote Similarity	0.6667	NPC51047
Remote Similarity	0.6667	NPC477217
Remote Similarity	0.6667	NPC329295
Remote Similarity	0.6667	NPC475123
Remote Similarity	0.6667	NPC475204
Remote Similarity	0.6667	NPC473001
Remote Similarity	0.6667	NPC201244
Remote Similarity	0.6667	NPC473491
Remote Similarity	0.6646	NPC197682
Remote Similarity	0.6632	NPC469444
Remote Similarity	0.6624	NPC48202
Remote Similarity	0.6624	NPC476259
Remote Similarity	0.6612	NPC80514
Remote Similarity	0.6611	NPC246591
Remote Similarity	0.6609	NPC469900
Remote Similarity	0.6608	NPC473000

Drug Structure

NPD5341 OpenBabel08211706322D 38 40 0 0 1 0 0 0 0 0999 V2000 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 3.3364 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 5.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 3.4276 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 0.6008 5.0238 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 1.5518 4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8366 3.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0934 4.6637 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 4.4050 3.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 2.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 4.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 4.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 4.0967 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 -1.3013 5.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 2.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0992 4.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 5.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 6.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 28 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 18 14 1 6 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 1 0 0 0 19 28 1 0 0 0 0 20 25 2 3 0 0 0 20 29 1 0 0 0 0 21 28 1 0 0 0 0 21 30 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 26 33 1 0 0 0 0 26 37 1 0 0 0 0 29 38 1 0 0 0 0 31 33 2 0 0 0 0 32 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010086
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	478.24
ALogP	-3.9078
MLogP	2.67
XLogP	3.75
HDA	10
HBD	4
Rotatable Bonds	13
TPSA	160.56
RO5 Violation	0