NPASS drugs

Drug Information

Drug ID:	NPD6291
Drug Name:
Molecular Formula:	C25H30F2O6S
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1C2(F)[C@@H](O)C[C@]2(C1C[C@H]([C@]2(O)C(=O)S[C@@H]1CCOC1=O)C)C)C
Standard InCHI:	InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3/t12-,14?,15+,17+,18-,19+,22+,23+,24?,25+/m1/s1
Standard InCHIKey:	OJRPWVDDBGJONP-RCWMBTMBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6291

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	150
0.1-0.2	893
0.2-0.3	3711
0.3-0.4	8333
0.4-0.5	8137
0.5-0.6	5230
0.6-0.7	3806
0.7-0.8	625
0.8-0.85	4
0.85-0.9	1
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
High Similarity	0.8673	NPC2766
Intermediate Similarity	0.8496	NPC44063
Intermediate Similarity	0.8136	NPC71348
Intermediate Similarity	0.8125	NPC144956
Intermediate Similarity	0.8	NPC235889
Intermediate Similarity	0.7984	NPC313528
Intermediate Similarity	0.7946	NPC18509
Intermediate Similarity	0.7934	NPC270958
Intermediate Similarity	0.7931	NPC181265
Intermediate Similarity	0.7913	NPC140723
Intermediate Similarity	0.7899	NPC43775
Intermediate Similarity	0.7881	NPC258543
Intermediate Similarity	0.7881	NPC241927
Intermediate Similarity	0.7869	NPC471854
Intermediate Similarity	0.7863	NPC220974
Intermediate Similarity	0.7845	NPC29705
Intermediate Similarity	0.7833	NPC100267
Intermediate Similarity	0.7833	NPC475524
Intermediate Similarity	0.7823	NPC109973
Intermediate Similarity	0.7815	NPC197428
Intermediate Similarity	0.7815	NPC235077
Intermediate Similarity	0.7805	NPC257457
Intermediate Similarity	0.7805	NPC311554
Intermediate Similarity	0.7805	NPC118638
Intermediate Similarity	0.7797	NPC469844
Intermediate Similarity	0.7787	NPC266728
Intermediate Similarity	0.7787	NPC49492
Intermediate Similarity	0.7769	NPC202889
Intermediate Similarity	0.7769	NPC52634
Intermediate Similarity	0.775	NPC231589
Intermediate Similarity	0.775	NPC118860
Intermediate Similarity	0.775	NPC214797
Intermediate Similarity	0.7739	NPC224720
Intermediate Similarity	0.7739	NPC476223
Intermediate Similarity	0.7739	NPC476240
Intermediate Similarity	0.7739	NPC81530
Intermediate Similarity	0.7719	NPC114274
Intermediate Similarity	0.7712	NPC475294
Intermediate Similarity	0.7698	NPC222688
Intermediate Similarity	0.7692	NPC137657
Intermediate Similarity	0.7692	NPC472228
Intermediate Similarity	0.7692	NPC472227
Intermediate Similarity	0.7692	NPC255309
Intermediate Similarity	0.7686	NPC170487
Intermediate Similarity	0.7672	NPC22388
Intermediate Similarity	0.7672	NPC136289
Intermediate Similarity	0.7658	NPC168027
Intermediate Similarity	0.7658	NPC185936
Intermediate Similarity	0.7652	NPC476274
Intermediate Similarity	0.7647	NPC94529
Intermediate Similarity	0.7642	NPC148458
Intermediate Similarity	0.7632	NPC292133
Intermediate Similarity	0.7627	NPC96377
Intermediate Similarity	0.7627	NPC196528
Intermediate Similarity	0.7623	NPC194100
Intermediate Similarity	0.7623	NPC250109
Intermediate Similarity	0.7623	NPC962
Intermediate Similarity	0.7611	NPC469599
Intermediate Similarity	0.7607	NPC311612
Intermediate Similarity	0.7607	NPC36321
Intermediate Similarity	0.7589	NPC470376
Intermediate Similarity	0.7589	NPC109414
Intermediate Similarity	0.7589	NPC470224
Intermediate Similarity	0.7589	NPC470375
Intermediate Similarity	0.7583	NPC214644
Intermediate Similarity	0.7583	NPC304495
Intermediate Similarity	0.7583	NPC475941
Intermediate Similarity	0.7583	NPC474901
Intermediate Similarity	0.7581	NPC239273
Intermediate Similarity	0.7578	NPC473255
Intermediate Similarity	0.7565	NPC477854
Intermediate Similarity	0.7563	NPC3316
Intermediate Similarity	0.7563	NPC185
Intermediate Similarity	0.7563	NPC144854
Intermediate Similarity	0.7561	NPC471398
Intermediate Similarity	0.7544	NPC96859
Intermediate Similarity	0.7544	NPC328162
Intermediate Similarity	0.7544	NPC305483
Intermediate Similarity	0.7544	NPC192428
Intermediate Similarity	0.7544	NPC477853
Intermediate Similarity	0.7542	NPC471293
Intermediate Similarity	0.7541	NPC207251
Intermediate Similarity	0.7541	NPC475970
Intermediate Similarity	0.7541	NPC221144
Intermediate Similarity	0.7541	NPC147180
Intermediate Similarity	0.7541	NPC264634
Intermediate Similarity	0.7541	NPC280782
Intermediate Similarity	0.7521	NPC308726
Intermediate Similarity	0.7521	NPC272898
Intermediate Similarity	0.7521	NPC239097
Intermediate Similarity	0.7521	NPC87351
Intermediate Similarity	0.7521	NPC308351
Intermediate Similarity	0.7521	NPC119601
Intermediate Similarity	0.7521	NPC5284
Intermediate Similarity	0.7521	NPC271266
Intermediate Similarity	0.7521	NPC473036
Intermediate Similarity	0.75	NPC192813
Intermediate Similarity	0.75	NPC154608
Intermediate Similarity	0.75	NPC154101
Intermediate Similarity	0.75	NPC277017
Intermediate Similarity	0.748	NPC470921
Intermediate Similarity	0.7479	NPC278628
Intermediate Similarity	0.7479	NPC231530
Intermediate Similarity	0.7478	NPC475894
Intermediate Similarity	0.7478	NPC57416
Intermediate Similarity	0.7478	NPC226986
Intermediate Similarity	0.7478	NPC107243
Intermediate Similarity	0.7478	NPC108078
Intermediate Similarity	0.7462	NPC473253
Intermediate Similarity	0.7462	NPC470882
Intermediate Similarity	0.7462	NPC473265
Intermediate Similarity	0.746	NPC61520
Intermediate Similarity	0.7458	NPC264048
Intermediate Similarity	0.7458	NPC159442
Intermediate Similarity	0.7458	NPC236390
Intermediate Similarity	0.7456	NPC69548
Intermediate Similarity	0.7456	NPC184848
Intermediate Similarity	0.7456	NPC470016
Intermediate Similarity	0.7456	NPC317586
Intermediate Similarity	0.7438	NPC41405
Intermediate Similarity	0.7436	NPC477053
Intermediate Similarity	0.7436	NPC163372
Intermediate Similarity	0.7436	NPC477051
Intermediate Similarity	0.7436	NPC302537
Intermediate Similarity	0.7436	NPC474327
Intermediate Similarity	0.7436	NPC477052
Intermediate Similarity	0.7419	NPC326542
Intermediate Similarity	0.7417	NPC59530
Intermediate Similarity	0.7414	NPC477813
Intermediate Similarity	0.7414	NPC176845
Intermediate Similarity	0.7414	NPC222011
Intermediate Similarity	0.7405	NPC473888
Intermediate Similarity	0.7395	NPC164835
Intermediate Similarity	0.7395	NPC228669
Intermediate Similarity	0.7395	NPC96268
Intermediate Similarity	0.7391	NPC49371
Intermediate Similarity	0.7391	NPC95565
Intermediate Similarity	0.7391	NPC322063
Intermediate Similarity	0.7387	NPC328539
Intermediate Similarity	0.7381	NPC329736
Intermediate Similarity	0.7377	NPC163314
Intermediate Similarity	0.7377	NPC6206
Intermediate Similarity	0.7373	NPC473928
Intermediate Similarity	0.7373	NPC204450
Intermediate Similarity	0.7373	NPC195290
Intermediate Similarity	0.7373	NPC477915
Intermediate Similarity	0.7373	NPC477054
Intermediate Similarity	0.7368	NPC111015
Intermediate Similarity	0.7368	NPC166906
Intermediate Similarity	0.7364	NPC473979
Intermediate Similarity	0.736	NPC207217
Intermediate Similarity	0.736	NPC298278
Intermediate Similarity	0.7355	NPC211224
Intermediate Similarity	0.7355	NPC472825
Intermediate Similarity	0.7355	NPC470269
Intermediate Similarity	0.7355	NPC295244
Intermediate Similarity	0.735	NPC472972
Intermediate Similarity	0.735	NPC316964
Intermediate Similarity	0.735	NPC154072
Intermediate Similarity	0.735	NPC112167
Intermediate Similarity	0.735	NPC15390
Intermediate Similarity	0.735	NPC218383
Intermediate Similarity	0.735	NPC88198
Intermediate Similarity	0.735	NPC474720
Intermediate Similarity	0.7348	NPC470880
Intermediate Similarity	0.7345	NPC23434
Intermediate Similarity	0.7345	NPC150383
Intermediate Similarity	0.7339	NPC49451
Intermediate Similarity	0.7333	NPC97202
Intermediate Similarity	0.7333	NPC214264
Intermediate Similarity	0.7333	NPC470267
Intermediate Similarity	0.7333	NPC476027
Intermediate Similarity	0.7333	NPC470309
Intermediate Similarity	0.7333	NPC265127
Intermediate Similarity	0.7333	NPC50692
Intermediate Similarity	0.7333	NPC48733
Intermediate Similarity	0.7333	NPC260268
Intermediate Similarity	0.7333	NPC171137
Intermediate Similarity	0.7333	NPC49958
Intermediate Similarity	0.7333	NPC202167
Intermediate Similarity	0.7333	NPC85829
Intermediate Similarity	0.7333	NPC257353
Intermediate Similarity	0.7333	NPC150531
Intermediate Similarity	0.7333	NPC302607
Intermediate Similarity	0.7333	NPC152695
Intermediate Similarity	0.7333	NPC102352
Intermediate Similarity	0.7333	NPC319077
Intermediate Similarity	0.7333	NPC296945
Intermediate Similarity	0.7328	NPC23680
Intermediate Similarity	0.7328	NPC473456
Intermediate Similarity	0.7328	NPC43747
Intermediate Similarity	0.7328	NPC69385
Intermediate Similarity	0.7323	NPC475041
Intermediate Similarity	0.7323	NPC473203
Intermediate Similarity	0.7321	NPC310010
Intermediate Similarity	0.7321	NPC326627
Intermediate Similarity	0.7321	NPC477943
Intermediate Similarity	0.7317	NPC207689
Intermediate Similarity	0.7311	NPC275583
Intermediate Similarity	0.7311	NPC191892

Drug Structure

NPD6291 OpenBabel08211709092D 36 40 0 0 1 0 0 0 0 0999 V2000 -1.5122 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 3.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 0.7705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0297 2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 1.2467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7306 1.7229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3801 2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 3.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0733 -1.4320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5553 0.2943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8189 -0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 1.7229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9058 0.2943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5553 1.2467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5553 4.1038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 0.2943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8545 3.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -0.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 0.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 1.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -0.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -1.1771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 6 0 0 0 13 28 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 6 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 26 1 6 0 0 0 18 20 1 0 0 0 0 18 34 1 6 0 0 0 19 24 1 1 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 20 33 1 0 0 0 0 21 31 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 6 0 0 0 23 25 1 6 0 0 0 24 27 1 0 0 0 0 25 21 1 1 0 0 0 25 32 1 0 0 0 0 29 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000077
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56841560
ChEBI
CAS Number

Drug Properties

Molecular Weight	496.17
ALogP	0.2913
MLogP	3.22
XLogP	1.647
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	126.2
RO5 Violation	0