NPASS drugs

Drug Information

Drug ID:	NPD6984
Drug Name:
Molecular Formula:	C28H27ClF5NO
Canonical SMILES:	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl
Standard InCHI:	InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
Standard InCHIKey:	MDLAAYDRRZXJIF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6984

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	190
0.1-0.2	1236
0.2-0.3	4789
0.3-0.4	10231
0.4-0.5	12232
0.5-0.6	2150
0.6-0.7	59
0.7-0.8	3
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	0.7842	NPC316906
Intermediate Similarity	0.7266	NPC65855
Intermediate Similarity	0.7266	NPC292758
Remote Similarity	0.6712	NPC313663
Remote Similarity	0.669	NPC259665
Remote Similarity	0.669	NPC89769
Remote Similarity	0.669	NPC126859
Remote Similarity	0.6621	NPC124802
Remote Similarity	0.6565	NPC474559
Remote Similarity	0.6503	NPC307020
Remote Similarity	0.6503	NPC285394
Remote Similarity	0.6479	NPC109151
Remote Similarity	0.6462	NPC51015
Remote Similarity	0.6438	NPC8305
Remote Similarity	0.6438	NPC66177
Remote Similarity	0.6438	NPC268763
Remote Similarity	0.6423	NPC91452
Remote Similarity	0.6412	NPC471310
Remote Similarity	0.6408	NPC316896
Remote Similarity	0.6385	NPC228400
Remote Similarity	0.6385	NPC214200
Remote Similarity	0.6376	NPC149379
Remote Similarity	0.6338	NPC321133
Remote Similarity	0.6331	NPC244403
Remote Similarity	0.6296	NPC146096
Remote Similarity	0.6288	NPC19856
Remote Similarity	0.6279	NPC33168
Remote Similarity	0.6269	NPC271274
Remote Similarity	0.6218	NPC131379
Remote Similarity	0.6194	NPC211551
Remote Similarity	0.6181	NPC273830
Remote Similarity	0.6164	NPC255253
Remote Similarity	0.6136	NPC316797
Remote Similarity	0.6136	NPC289381
Remote Similarity	0.6136	NPC155847
Remote Similarity	0.6118	NPC132847
Remote Similarity	0.6116	NPC133050
Remote Similarity	0.6111	NPC199567
Remote Similarity	0.6107	NPC17374
Remote Similarity	0.6103	NPC27252
Remote Similarity	0.6103	NPC472979
Remote Similarity	0.6098	NPC95429
Remote Similarity	0.609	NPC327226
Remote Similarity	0.6087	NPC313981
Remote Similarity	0.6074	NPC243601
Remote Similarity	0.6063	NPC172128
Remote Similarity	0.6058	NPC24101
Remote Similarity	0.6058	NPC96224
Remote Similarity	0.6053	NPC3202
Remote Similarity	0.6048	NPC474354
Remote Similarity	0.6028	NPC471318
Remote Similarity	0.6027	NPC42644
Remote Similarity	0.6013	NPC325568
Remote Similarity	0.6013	NPC313352
Remote Similarity	0.6	NPC304761
Remote Similarity	0.6	NPC150254
Remote Similarity	0.6	NPC326232
Remote Similarity	0.6	NPC20142
Remote Similarity	0.6	NPC147000
Remote Similarity	0.6	NPC474211
Remote Similarity	0.6	NPC215351
Remote Similarity	0.6	NPC226778
Remote Similarity	0.5987	NPC257390
Remote Similarity	0.5985	NPC472980
Remote Similarity	0.5974	NPC273907
Remote Similarity	0.5974	NPC90194
Remote Similarity	0.5974	NPC475318
Remote Similarity	0.5974	NPC293377
Remote Similarity	0.5974	NPC9687
Remote Similarity	0.5974	NPC49577
Remote Similarity	0.5974	NPC260045
Remote Similarity	0.5974	NPC474855
Remote Similarity	0.5974	NPC476102
Remote Similarity	0.5974	NPC118099
Remote Similarity	0.5974	NPC79465
Remote Similarity	0.5974	NPC475598
Remote Similarity	0.5974	NPC76785
Remote Similarity	0.5974	NPC151706
Remote Similarity	0.5974	NPC474811
Remote Similarity	0.5974	NPC474787
Remote Similarity	0.5973	NPC65310
Remote Similarity	0.5971	NPC474149
Remote Similarity	0.5971	NPC95126
Remote Similarity	0.5971	NPC475002
Remote Similarity	0.5969	NPC128645
Remote Similarity	0.5968	NPC168855
Remote Similarity	0.5962	NPC153007
Remote Similarity	0.5957	NPC715
Remote Similarity	0.5944	NPC82963
Remote Similarity	0.5942	NPC149455
Remote Similarity	0.5942	NPC472982
Remote Similarity	0.5942	NPC11554
Remote Similarity	0.5942	NPC64642
Remote Similarity	0.5942	NPC153690
Remote Similarity	0.5939	NPC26601
Remote Similarity	0.5926	NPC168829
Remote Similarity	0.5921	NPC120251
Remote Similarity	0.5918	NPC84281
Remote Similarity	0.5918	NPC291027
Remote Similarity	0.5918	NPC169485
Remote Similarity	0.5918	NPC213126
Remote Similarity	0.5918	NPC317474
Remote Similarity	0.5909	NPC292730
Remote Similarity	0.5909	NPC473388
Remote Similarity	0.5909	NPC132271
Remote Similarity	0.5909	NPC216520
Remote Similarity	0.5909	NPC82664
Remote Similarity	0.5903	NPC38458
Remote Similarity	0.5903	NPC311737
Remote Similarity	0.5894	NPC40488
Remote Similarity	0.5882	NPC288411
Remote Similarity	0.5878	NPC76938
Remote Similarity	0.5878	NPC151715
Remote Similarity	0.5873	NPC203076
Remote Similarity	0.5871	NPC473360
Remote Similarity	0.587	NPC264938
Remote Similarity	0.5865	NPC290515
Remote Similarity	0.5865	NPC164514
Remote Similarity	0.5865	NPC108606
Remote Similarity	0.5865	NPC303611
Remote Similarity	0.5865	NPC226096
Remote Similarity	0.5862	NPC320656
Remote Similarity	0.5859	NPC1793
Remote Similarity	0.5858	NPC221864
Remote Similarity	0.5857	NPC296683
Remote Similarity	0.5852	NPC239854
Remote Similarity	0.5849	NPC252901
Remote Similarity	0.5849	NPC470925
Remote Similarity	0.5845	NPC321589
Remote Similarity	0.5845	NPC322239
Remote Similarity	0.584	NPC304538
Remote Similarity	0.5839	NPC328267
Remote Similarity	0.5839	NPC138942
Remote Similarity	0.5833	NPC26244
Remote Similarity	0.5833	NPC32714
Remote Similarity	0.5833	NPC29647
Remote Similarity	0.5828	NPC305717
Remote Similarity	0.5827	NPC198747
Remote Similarity	0.5824	NPC235143
Remote Similarity	0.5824	NPC119649
Remote Similarity	0.5824	NPC271388
Remote Similarity	0.5824	NPC230956
Remote Similarity	0.5824	NPC205255
Remote Similarity	0.5823	NPC219233
Remote Similarity	0.5823	NPC211468
Remote Similarity	0.5823	NPC170170
Remote Similarity	0.5816	NPC471188
Remote Similarity	0.5816	NPC95716
Remote Similarity	0.5813	NPC473922
Remote Similarity	0.5806	NPC283012
Remote Similarity	0.5806	NPC475199
Remote Similarity	0.5806	NPC474473
Remote Similarity	0.5804	NPC195922
Remote Similarity	0.5802	NPC271440
Remote Similarity	0.5802	NPC471309
Remote Similarity	0.5799	NPC79328
Remote Similarity	0.5797	NPC231705
Remote Similarity	0.5794	NPC99482
Remote Similarity	0.5793	NPC299180
Remote Similarity	0.5789	NPC80759
Remote Similarity	0.5789	NPC60186
Remote Similarity	0.5789	NPC79402
Remote Similarity	0.5789	NPC311242
Remote Similarity	0.5786	NPC24777
Remote Similarity	0.5786	NPC314187
Remote Similarity	0.5786	NPC258056
Remote Similarity	0.5786	NPC323123
Remote Similarity	0.5778	NPC469457
Remote Similarity	0.5775	NPC46940
Remote Similarity	0.5772	NPC328178
Remote Similarity	0.5769	NPC470926
Remote Similarity	0.5766	NPC472222
Remote Similarity	0.5766	NPC472221
Remote Similarity	0.5766	NPC323810
Remote Similarity	0.5764	NPC469719
Remote Similarity	0.5758	NPC289769
Remote Similarity	0.5755	NPC142297
Remote Similarity	0.5748	NPC93843
Remote Similarity	0.5746	NPC77492
Remote Similarity	0.5746	NPC225464
Remote Similarity	0.5745	NPC141782
Remote Similarity	0.5745	NPC133308
Remote Similarity	0.5745	NPC13482
Remote Similarity	0.5732	NPC144863
Remote Similarity	0.5732	NPC90844
Remote Similarity	0.5732	NPC253883
Remote Similarity	0.5732	NPC95075
Remote Similarity	0.5732	NPC476151
Remote Similarity	0.5726	NPC117180
Remote Similarity	0.5725	NPC117115
Remote Similarity	0.5725	NPC265521
Remote Similarity	0.5725	NPC471133
Remote Similarity	0.5725	NPC99557
Remote Similarity	0.5725	NPC45040
Remote Similarity	0.5725	NPC219286
Remote Similarity	0.5724	NPC199738
Remote Similarity	0.5724	NPC218323
Remote Similarity	0.5724	NPC105141
Remote Similarity	0.5724	NPC212891
Remote Similarity	0.5724	NPC261973

Drug Structure

NPD6984 OpenBabel08211711352D 37 40 0 0 0 0 0 0 0 0999 V2000 6.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 19 2 0 0 0 0 4 9 2 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 20 2 0 0 0 0 6 11 2 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 21 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 35 1 0 0 0 0 16 35 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 36 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 36 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001108
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	33630
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.17
ALogP	1.3653
MLogP	3.66
XLogP	9.425
HDA	2
HBD	1
Rotatable Bonds	15
TPSA	23.47
RO5 Violation	1