NPASS drugs

Drug Information

Drug ID:	NPD6284
Drug Name:
Molecular Formula:	C25H29N3O4S
Canonical SMILES:	N#Cc1ccc2c(c1)CC[C@H](C2)N1CCC2(CC1)C[C@@H](O)c1c(O2)ccc(c1)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C25H29N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,23,27,29H,4,6,8-11,13,15H2,1H3/t21-,23-/m1/s1
Standard InCHIKey:	NIYGLRKUBPNXQS-FYYLOGMGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6284

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	251
0.1-0.2	1400
0.2-0.3	5686
0.3-0.4	7209
0.4-0.5	8175
0.5-0.6	7364
0.6-0.7	782
0.7-0.8	23
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	0.7302	NPC195392
Intermediate Similarity	0.7297	NPC29647
Intermediate Similarity	0.7258	NPC79328
Intermediate Similarity	0.7208	NPC276674
Intermediate Similarity	0.7208	NPC33902
Intermediate Similarity	0.7158	NPC209377
Intermediate Similarity	0.7136	NPC320088
Intermediate Similarity	0.7128	NPC221864
Intermediate Similarity	0.712	NPC56887
Intermediate Similarity	0.712	NPC193853
Intermediate Similarity	0.712	NPC223077
Intermediate Similarity	0.7114	NPC475754
Intermediate Similarity	0.7113	NPC285941
Intermediate Similarity	0.7094	NPC162653
Intermediate Similarity	0.709	NPC230956
Intermediate Similarity	0.709	NPC271388
Intermediate Similarity	0.709	NPC119649
Intermediate Similarity	0.709	NPC205255
Intermediate Similarity	0.709	NPC235143
Intermediate Similarity	0.7053	NPC80759
Intermediate Similarity	0.7053	NPC79402
Intermediate Similarity	0.702	NPC230276
Intermediate Similarity	0.7005	NPC190461
Remote Similarity	0.697	NPC119068
Remote Similarity	0.697	NPC40496
Remote Similarity	0.6961	NPC256124
Remote Similarity	0.6947	NPC7393
Remote Similarity	0.6943	NPC476573
Remote Similarity	0.6943	NPC35627
Remote Similarity	0.6943	NPC81247
Remote Similarity	0.6935	NPC257269
Remote Similarity	0.6931	NPC474904
Remote Similarity	0.6931	NPC474059
Remote Similarity	0.6927	NPC233650
Remote Similarity	0.6915	NPC16357
Remote Similarity	0.6915	NPC95426
Remote Similarity	0.6915	NPC302245
Remote Similarity	0.6912	NPC478093
Remote Similarity	0.6912	NPC302001
Remote Similarity	0.6911	NPC27410
Remote Similarity	0.6911	NPC166014
Remote Similarity	0.6897	NPC175890
Remote Similarity	0.6897	NPC274661
Remote Similarity	0.6897	NPC48490
Remote Similarity	0.6897	NPC82457
Remote Similarity	0.6897	NPC11296
Remote Similarity	0.6897	NPC206900
Remote Similarity	0.6891	NPC169743
Remote Similarity	0.6891	NPC134858
Remote Similarity	0.6884	NPC474507
Remote Similarity	0.6881	NPC477186
Remote Similarity	0.6881	NPC65312
Remote Similarity	0.6881	NPC139783
Remote Similarity	0.6878	NPC30182
Remote Similarity	0.6878	NPC473589
Remote Similarity	0.6878	NPC478091
Remote Similarity	0.6878	NPC478092
Remote Similarity	0.6878	NPC123323
Remote Similarity	0.6863	NPC191132
Remote Similarity	0.6863	NPC60295
Remote Similarity	0.686	NPC17677
Remote Similarity	0.6853	NPC477020
Remote Similarity	0.6853	NPC192135
Remote Similarity	0.6853	NPC66341
Remote Similarity	0.685	NPC179704
Remote Similarity	0.6847	NPC22115
Remote Similarity	0.6847	NPC275680
Remote Similarity	0.6842	NPC203784
Remote Similarity	0.6842	NPC126519
Remote Similarity	0.6842	NPC170503
Remote Similarity	0.6839	NPC324144
Remote Similarity	0.6839	NPC1229
Remote Similarity	0.6837	NPC26240
Remote Similarity	0.6837	NPC69712
Remote Similarity	0.6837	NPC477562
Remote Similarity	0.6829	NPC78284
Remote Similarity	0.6827	NPC212163
Remote Similarity	0.6821	NPC158376
Remote Similarity	0.6821	NPC12053
Remote Similarity	0.6821	NPC474931
Remote Similarity	0.6821	NPC150879
Remote Similarity	0.6821	NPC117188
Remote Similarity	0.6821	NPC145832
Remote Similarity	0.6821	NPC205421
Remote Similarity	0.6821	NPC81218
Remote Similarity	0.6821	NPC306555
Remote Similarity	0.6821	NPC210140
Remote Similarity	0.6818	NPC329969
Remote Similarity	0.6816	NPC104196
Remote Similarity	0.6816	NPC90998
Remote Similarity	0.6816	NPC8836
Remote Similarity	0.6816	NPC182052
Remote Similarity	0.6816	NPC54654
Remote Similarity	0.6816	NPC328155
Remote Similarity	0.6816	NPC285931
Remote Similarity	0.6816	NPC222661
Remote Similarity	0.6816	NPC271013
Remote Similarity	0.6816	NPC7715
Remote Similarity	0.6816	NPC290005
Remote Similarity	0.6816	NPC290582
Remote Similarity	0.6816	NPC311973
Remote Similarity	0.6816	NPC258657
Remote Similarity	0.6816	NPC49075
Remote Similarity	0.6816	NPC251735
Remote Similarity	0.6816	NPC249405
Remote Similarity	0.6816	NPC239824
Remote Similarity	0.6816	NPC229373
Remote Similarity	0.6816	NPC223690
Remote Similarity	0.6816	NPC185639
Remote Similarity	0.6816	NPC217748
Remote Similarity	0.6816	NPC42663
Remote Similarity	0.6816	NPC181796
Remote Similarity	0.6816	NPC15414
Remote Similarity	0.6816	NPC279228
Remote Similarity	0.6813	NPC470925
Remote Similarity	0.6809	NPC81733
Remote Similarity	0.6809	NPC326316
Remote Similarity	0.6804	NPC306843
Remote Similarity	0.6804	NPC196447
Remote Similarity	0.6804	NPC212794
Remote Similarity	0.6804	NPC477563
Remote Similarity	0.6804	NPC78222
Remote Similarity	0.6804	NPC136508
Remote Similarity	0.6804	NPC96603
Remote Similarity	0.6804	NPC253043
Remote Similarity	0.6804	NPC13504
Remote Similarity	0.6802	NPC239775
Remote Similarity	0.6802	NPC475215
Remote Similarity	0.6802	NPC108434
Remote Similarity	0.68	NPC475479
Remote Similarity	0.68	NPC243454
Remote Similarity	0.6789	NPC184026
Remote Similarity	0.6789	NPC204828
Remote Similarity	0.6789	NPC110416
Remote Similarity	0.6789	NPC172765
Remote Similarity	0.6789	NPC249797
Remote Similarity	0.6789	NPC469817
Remote Similarity	0.6789	NPC193949
Remote Similarity	0.6789	NPC295691
Remote Similarity	0.6789	NPC39701
Remote Similarity	0.6789	NPC278799
Remote Similarity	0.6789	NPC127674
Remote Similarity	0.6789	NPC207757
Remote Similarity	0.6789	NPC276588
Remote Similarity	0.6789	NPC54379
Remote Similarity	0.6789	NPC189266
Remote Similarity	0.6789	NPC5238
Remote Similarity	0.6789	NPC2413
Remote Similarity	0.6788	NPC60186
Remote Similarity	0.6784	NPC173416
Remote Similarity	0.6784	NPC476577
Remote Similarity	0.6784	NPC148709
Remote Similarity	0.6782	NPC254441
Remote Similarity	0.6782	NPC302275
Remote Similarity	0.6782	NPC167116
Remote Similarity	0.6782	NPC274716
Remote Similarity	0.6774	NPC476151
Remote Similarity	0.6769	NPC268503
Remote Similarity	0.6769	NPC250846
Remote Similarity	0.6769	NPC240841
Remote Similarity	0.6769	NPC256012
Remote Similarity	0.6769	NPC317272
Remote Similarity	0.6769	NPC42549
Remote Similarity	0.6766	NPC286119
Remote Similarity	0.6766	NPC239584
Remote Similarity	0.6765	NPC312531
Remote Similarity	0.6762	NPC295676
Remote Similarity	0.6753	NPC475393
Remote Similarity	0.6751	NPC118274
Remote Similarity	0.6751	NPC168753
Remote Similarity	0.6748	NPC117717
Remote Similarity	0.6737	NPC477564
Remote Similarity	0.6737	NPC2295
Remote Similarity	0.6735	NPC298979
Remote Similarity	0.6735	NPC204947
Remote Similarity	0.6733	NPC248642
Remote Similarity	0.6733	NPC30779
Remote Similarity	0.6719	NPC476572
Remote Similarity	0.6717	NPC276890
Remote Similarity	0.6717	NPC317439
Remote Similarity	0.6717	NPC198498
Remote Similarity	0.6717	NPC10908
Remote Similarity	0.6717	NPC115284
Remote Similarity	0.6717	NPC76682
Remote Similarity	0.6717	NPC227060
Remote Similarity	0.6717	NPC317145
Remote Similarity	0.6717	NPC63646
Remote Similarity	0.6716	NPC212237
Remote Similarity	0.6716	NPC116465
Remote Similarity	0.6716	NPC214116
Remote Similarity	0.6716	NPC126284
Remote Similarity	0.6702	NPC477565
Remote Similarity	0.6702	NPC99659
Remote Similarity	0.6702	NPC103379
Remote Similarity	0.6702	NPC325871
Remote Similarity	0.6702	NPC92541
Remote Similarity	0.6701	NPC83198
Remote Similarity	0.6701	NPC204908
Remote Similarity	0.67	NPC156576
Remote Similarity	0.67	NPC241704

Drug Structure

NPD6284 OpenBabel08211709092D 35 39 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 8.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 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 7.7942 3.5000 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 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 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 10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 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 6.9282 4.0000 0.0000 C 0 0 2 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 2 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 4.3301 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.2583 7.5000 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 6.0622 3.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 17 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 28 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 3 0 0 0 0 18 19 2 0 0 0 0 20 27 1 0 0 0 0 21 6 1 1 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 29 1 1 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 30 33 2 0 0 0 0 31 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004161
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9934294
ChEBI
CAS Number

Drug Properties

Molecular Weight	467.19
ALogP	-2.2468
MLogP	3.33
XLogP	3.496
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	111.04
RO5 Violation	0