NPASS drugs

Drug Information

Drug ID:	NPD6755
Drug Name:	Ssr125543
Molecular Formula:	C27H28ClFN2OS
Canonical SMILES:	C#CCN([C@H](c1ccc(c(c1)F)C)CC1CC1)c1sc(c(n1)c1cc(C)c(cc1Cl)OC)C
Standard InCHI:	InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1
Standard InCHIKey:	IEAKXXNRGSLYTQ-DEOSSOPVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6755

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	701
0.1-0.2	5294
0.2-0.3	7818
0.3-0.4	11817
0.4-0.5	4159
0.5-0.6	1037
0.6-0.7	64
0.7-0.8	0
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
Remote Similarity	0.6627	NPC470889
Remote Similarity	0.6564	NPC471593
Remote Similarity	0.6452	NPC153467
Remote Similarity	0.6429	NPC222592
Remote Similarity	0.6429	NPC168486
Remote Similarity	0.6383	NPC329747
Remote Similarity	0.6335	NPC315822
Remote Similarity	0.6281	NPC11464
Remote Similarity	0.6274	NPC56271
Remote Similarity	0.6255	NPC70956
Remote Similarity	0.6255	NPC243834
Remote Similarity	0.6245	NPC11017
Remote Similarity	0.6229	NPC72211
Remote Similarity	0.6213	NPC70259
Remote Similarity	0.6201	NPC84478
Remote Similarity	0.6179	NPC470549
Remote Similarity	0.6176	NPC329793
Remote Similarity	0.617	NPC131017
Remote Similarity	0.617	NPC205934
Remote Similarity	0.617	NPC43787
Remote Similarity	0.6154	NPC170114
Remote Similarity	0.6151	NPC267423
Remote Similarity	0.614	NPC249662
Remote Similarity	0.6138	NPC478074
Remote Similarity	0.6132	NPC470931
Remote Similarity	0.6132	NPC475910
Remote Similarity	0.613	NPC39092
Remote Similarity	0.6126	NPC2497
Remote Similarity	0.6122	NPC242923
Remote Similarity	0.6119	NPC26850
Remote Similarity	0.6114	NPC474798
Remote Similarity	0.6104	NPC100079
Remote Similarity	0.6104	NPC23614
Remote Similarity	0.6102	NPC187145
Remote Similarity	0.61	NPC162484
Remote Similarity	0.6087	NPC176127
Remote Similarity	0.6085	NPC114335
Remote Similarity	0.6085	NPC280964
Remote Similarity	0.6085	NPC141915
Remote Similarity	0.6083	NPC476044
Remote Similarity	0.6083	NPC31930
Remote Similarity	0.6074	NPC470930
Remote Similarity	0.6074	NPC285558
Remote Similarity	0.6073	NPC271215
Remote Similarity	0.6073	NPC149471
Remote Similarity	0.6058	NPC291535
Remote Similarity	0.6058	NPC475112
Remote Similarity	0.6058	NPC475085
Remote Similarity	0.6057	NPC208284
Remote Similarity	0.6055	NPC26872
Remote Similarity	0.6052	NPC238242
Remote Similarity	0.6048	NPC235076
Remote Similarity	0.6036	NPC177404
Remote Similarity	0.6035	NPC312872
Remote Similarity	0.6034	NPC280638
Remote Similarity	0.6025	NPC193777
Remote Similarity	0.6016	NPC46451
Remote Similarity	0.6016	NPC471304
Remote Similarity	0.6016	NPC308906
Remote Similarity	0.6016	NPC188420
Remote Similarity	0.6008	NPC16452
Remote Similarity	0.6008	NPC36229
Remote Similarity	0.6008	NPC476581
Remote Similarity	0.6	NPC476465
Remote Similarity	0.5992	NPC477533
Remote Similarity	0.5992	NPC295898
Remote Similarity	0.5992	NPC471614
Remote Similarity	0.5984	NPC472111
Remote Similarity	0.5984	NPC476106
Remote Similarity	0.5977	NPC177056
Remote Similarity	0.5976	NPC473041
Remote Similarity	0.5976	NPC469589
Remote Similarity	0.5975	NPC92111
Remote Similarity	0.5975	NPC121772
Remote Similarity	0.5969	NPC300114
Remote Similarity	0.5968	NPC296482
Remote Similarity	0.5968	NPC251160
Remote Similarity	0.5968	NPC264176
Remote Similarity	0.5968	NPC94157
Remote Similarity	0.5968	NPC53069
Remote Similarity	0.5968	NPC202768
Remote Similarity	0.5968	NPC471603
Remote Similarity	0.5967	NPC475774
Remote Similarity	0.5961	NPC471615
Remote Similarity	0.5957	NPC242928
Remote Similarity	0.595	NPC232727
Remote Similarity	0.5949	NPC133140
Remote Similarity	0.5949	NPC195268
Remote Similarity	0.5941	NPC13880
Remote Similarity	0.594	NPC204385
Remote Similarity	0.5934	NPC476578
Remote Similarity	0.5934	NPC4071
Remote Similarity	0.5934	NPC476582
Remote Similarity	0.5932	NPC76748
Remote Similarity	0.5914	NPC473185
Remote Similarity	0.5911	NPC209769
Remote Similarity	0.5911	NPC201697
Remote Similarity	0.5909	NPC477019
Remote Similarity	0.5905	NPC206201
Remote Similarity	0.5904	NPC473180
Remote Similarity	0.5902	NPC223427
Remote Similarity	0.5897	NPC94943
Remote Similarity	0.5896	NPC152768
Remote Similarity	0.5896	NPC148183
Remote Similarity	0.5894	NPC313189
Remote Similarity	0.5894	NPC30540
Remote Similarity	0.5891	NPC471762
Remote Similarity	0.589	NPC296527
Remote Similarity	0.5887	NPC167860
Remote Similarity	0.5887	NPC123976
Remote Similarity	0.5882	NPC118121
Remote Similarity	0.5882	NPC280272
Remote Similarity	0.588	NPC471080
Remote Similarity	0.588	NPC469592
Remote Similarity	0.5868	NPC287437
Remote Similarity	0.5865	NPC134079
Remote Similarity	0.5858	NPC475190
Remote Similarity	0.5858	NPC307963
Remote Similarity	0.5855	NPC190007
Remote Similarity	0.585	NPC96321
Remote Similarity	0.585	NPC204446
Remote Similarity	0.5847	NPC174672
Remote Similarity	0.5847	NPC174758
Remote Similarity	0.5847	NPC473181
Remote Similarity	0.5846	NPC475253
Remote Similarity	0.5846	NPC160666
Remote Similarity	0.5844	NPC176538
Remote Similarity	0.5844	NPC234197
Remote Similarity	0.584	NPC112206
Remote Similarity	0.584	NPC472098
Remote Similarity	0.584	NPC48353
Remote Similarity	0.584	NPC96405
Remote Similarity	0.584	NPC202605
Remote Similarity	0.584	NPC171409
Remote Similarity	0.5837	NPC144114
Remote Similarity	0.583	NPC66777
Remote Similarity	0.5827	NPC473179
Remote Similarity	0.5823	NPC470020
Remote Similarity	0.5823	NPC128751
Remote Similarity	0.5823	NPC199667
Remote Similarity	0.5817	NPC266931
Remote Similarity	0.5815	NPC472066
Remote Similarity	0.5815	NPC472067
Remote Similarity	0.5815	NPC472031
Remote Similarity	0.5814	NPC202503
Remote Similarity	0.5813	NPC137929
Remote Similarity	0.5813	NPC164374
Remote Similarity	0.5812	NPC212535
Remote Similarity	0.581	NPC314552
Remote Similarity	0.581	NPC305984
Remote Similarity	0.5804	NPC132642
Remote Similarity	0.5802	NPC128823
Remote Similarity	0.5798	NPC106833
Remote Similarity	0.5798	NPC469497
Remote Similarity	0.5792	NPC157931
Remote Similarity	0.5787	NPC303658
Remote Similarity	0.5787	NPC469594
Remote Similarity	0.5787	NPC62069
Remote Similarity	0.5781	NPC254762
Remote Similarity	0.5781	NPC477532
Remote Similarity	0.5777	NPC310211
Remote Similarity	0.5777	NPC308137
Remote Similarity	0.5776	NPC283152
Remote Similarity	0.5766	NPC249583
Remote Similarity	0.5766	NPC135549
Remote Similarity	0.5766	NPC4687
Remote Similarity	0.5759	NPC46970
Remote Similarity	0.5753	NPC227908
Remote Similarity	0.575	NPC79213
Remote Similarity	0.5748	NPC169402
Remote Similarity	0.5746	NPC316756
Remote Similarity	0.5744	NPC251090
Remote Similarity	0.5744	NPC194967
Remote Similarity	0.5743	NPC82548
Remote Similarity	0.5742	NPC150239
Remote Similarity	0.5742	NPC174049
Remote Similarity	0.5741	NPC323198
Remote Similarity	0.5741	NPC472068
Remote Similarity	0.5736	NPC473183
Remote Similarity	0.5732	NPC135887
Remote Similarity	0.5732	NPC199277
Remote Similarity	0.5731	NPC116238
Remote Similarity	0.573	NPC477066
Remote Similarity	0.5727	NPC118511
Remote Similarity	0.5726	NPC323345
Remote Similarity	0.5726	NPC470164
Remote Similarity	0.5726	NPC304183
Remote Similarity	0.5725	NPC467439
Remote Similarity	0.5725	NPC81939
Remote Similarity	0.572	NPC267928
Remote Similarity	0.572	NPC310118
Remote Similarity	0.572	NPC224928
Remote Similarity	0.572	NPC198503
Remote Similarity	0.572	NPC473184
Remote Similarity	0.5714	NPC74382
Remote Similarity	0.5714	NPC206251
Remote Similarity	0.5714	NPC11408
Remote Similarity	0.5714	NPC21638
Remote Similarity	0.5714	NPC471294
Remote Similarity	0.5709	NPC183407

Drug Structure

NPD6755 OpenBabel08211710072D 33 36 0 0 1 0 0 0 0 0999 V2000 2.7026 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 2.4852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 3.9945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 1.0762 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 1 6 3 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 22 2 0 0 0 0 15 25 1 0 0 0 0 16 23 2 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 18 33 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 13 1 6 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000642
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282340
ChEBI
CAS Number

Drug Properties

Molecular Weight	482.16
ALogP	4.6863
MLogP	3.77
XLogP	7.216
HDA	2
HBD	0
Rotatable Bonds	14
TPSA	53.6
RO5 Violation	1