NPASS drugs

Drug Information

Drug ID:	NPD2784
Drug Name:
Molecular Formula:	C18H16Cl2F2N4OS
Canonical SMILES:	NC[C@@H](NC(=O)c1sc(c(c1)c1c(Cl)cnn1C)Cl)Cc1ccc(c(c1)F)F
Standard InCHI:	InChI=1S/C18H16Cl2F2N4OS/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1
Standard InCHIKey:	AHDFWNJLFALBJP-JTQLQIEISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2784

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	578
0.1-0.2	8948
0.2-0.3	14661
0.3-0.4	3663
0.4-0.5	2020
0.5-0.6	970
0.6-0.7	50
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	0.6635	NPC308931
Remote Similarity	0.6635	NPC99939
Remote Similarity	0.6517	NPC477887
Remote Similarity	0.6509	NPC477003
Remote Similarity	0.6481	NPC476460
Remote Similarity	0.6457	NPC317701
Remote Similarity	0.6368	NPC164228
Remote Similarity	0.625	NPC133003
Remote Similarity	0.6244	NPC294693
Remote Similarity	0.6239	NPC103119
Remote Similarity	0.6233	NPC470205
Remote Similarity	0.6205	NPC475914
Remote Similarity	0.6205	NPC268744
Remote Similarity	0.6205	NPC474318
Remote Similarity	0.6205	NPC153123
Remote Similarity	0.6205	NPC220797
Remote Similarity	0.6205	NPC201266
Remote Similarity	0.6199	NPC304203
Remote Similarity	0.6197	NPC284775
Remote Similarity	0.6179	NPC469529
Remote Similarity	0.6178	NPC77241
Remote Similarity	0.6178	NPC269203
Remote Similarity	0.6178	NPC166209
Remote Similarity	0.6178	NPC13456
Remote Similarity	0.6168	NPC11126
Remote Similarity	0.6136	NPC324091
Remote Similarity	0.6133	NPC477004
Remote Similarity	0.6129	NPC228835
Remote Similarity	0.6119	NPC17059
Remote Similarity	0.607	NPC88115
Remote Similarity	0.6068	NPC476464
Remote Similarity	0.6065	NPC16659
Remote Similarity	0.6056	NPC161861
Remote Similarity	0.6054	NPC326422
Remote Similarity	0.6044	NPC134657
Remote Similarity	0.6044	NPC167710
Remote Similarity	0.6038	NPC91895
Remote Similarity	0.6037	NPC191415
Remote Similarity	0.6037	NPC470677
Remote Similarity	0.6026	NPC6865
Remote Similarity	0.6026	NPC153980
Remote Similarity	0.6019	NPC114637
Remote Similarity	0.6019	NPC265710
Remote Similarity	0.6018	NPC255909
Remote Similarity	0.6008	NPC178664
Remote Similarity	0.6	NPC17273
Remote Similarity	0.6	NPC135601
Remote Similarity	0.6	NPC141612
Remote Similarity	0.6	NPC94752
Remote Similarity	0.6	NPC472260
Remote Similarity	0.5983	NPC106757
Remote Similarity	0.5983	NPC72956
Remote Similarity	0.5975	NPC476817
Remote Similarity	0.5973	NPC23476
Remote Similarity	0.5973	NPC272483
Remote Similarity	0.5973	NPC477415
Remote Similarity	0.5973	NPC474259
Remote Similarity	0.5972	NPC42372
Remote Similarity	0.5972	NPC473380
Remote Similarity	0.5972	NPC240088
Remote Similarity	0.5971	NPC200214
Remote Similarity	0.5957	NPC138562
Remote Similarity	0.5953	NPC293216
Remote Similarity	0.5946	NPC213629
Remote Similarity	0.5943	NPC56233
Remote Similarity	0.5938	NPC216550
Remote Similarity	0.5936	NPC102755
Remote Similarity	0.5935	NPC244897
Remote Similarity	0.5929	NPC79356
Remote Similarity	0.5929	NPC102592
Remote Similarity	0.5924	NPC478182
Remote Similarity	0.5917	NPC314919
Remote Similarity	0.5917	NPC91179
Remote Similarity	0.5909	NPC21429
Remote Similarity	0.5909	NPC467063
Remote Similarity	0.5903	NPC227582
Remote Similarity	0.5902	NPC192712
Remote Similarity	0.5894	NPC315062
Remote Similarity	0.5894	NPC267853
Remote Similarity	0.589	NPC75726
Remote Similarity	0.589	NPC471194
Remote Similarity	0.589	NPC471193
Remote Similarity	0.589	NPC31385
Remote Similarity	0.589	NPC110602
Remote Similarity	0.5887	NPC316411
Remote Similarity	0.5885	NPC19170
Remote Similarity	0.5882	NPC471192
Remote Similarity	0.588	NPC471579
Remote Similarity	0.588	NPC54420
Remote Similarity	0.5877	NPC131887
Remote Similarity	0.5877	NPC171317
Remote Similarity	0.5877	NPC478185
Remote Similarity	0.5874	NPC321708
Remote Similarity	0.5869	NPC475920
Remote Similarity	0.5867	NPC316359
Remote Similarity	0.5867	NPC315617
Remote Similarity	0.5864	NPC270834
Remote Similarity	0.5862	NPC473376
Remote Similarity	0.5853	NPC151635
Remote Similarity	0.5852	NPC74413
Remote Similarity	0.5849	NPC478184
Remote Similarity	0.5845	NPC314281
Remote Similarity	0.5845	NPC40530
Remote Similarity	0.5837	NPC472064
Remote Similarity	0.5833	NPC252572
Remote Similarity	0.583	NPC162860
Remote Similarity	0.583	NPC478158
Remote Similarity	0.5826	NPC252338
Remote Similarity	0.5825	NPC102664
Remote Similarity	0.5823	NPC470702
Remote Similarity	0.5823	NPC473218
Remote Similarity	0.5822	NPC233380
Remote Similarity	0.5816	NPC470732
Remote Similarity	0.5816	NPC470731
Remote Similarity	0.5814	NPC471943
Remote Similarity	0.5813	NPC297862
Remote Similarity	0.581	NPC316910
Remote Similarity	0.5808	NPC474389
Remote Similarity	0.5802	NPC242116
Remote Similarity	0.58	NPC65408
Remote Similarity	0.5798	NPC470703
Remote Similarity	0.5796	NPC314058
Remote Similarity	0.5796	NPC316018
Remote Similarity	0.5792	NPC267811
Remote Similarity	0.5787	NPC116555
Remote Similarity	0.5785	NPC476527
Remote Similarity	0.5782	NPC293487
Remote Similarity	0.5778	NPC268966
Remote Similarity	0.5776	NPC260900
Remote Similarity	0.5775	NPC271797
Remote Similarity	0.5775	NPC21174
Remote Similarity	0.5771	NPC225622
Remote Similarity	0.5771	NPC221726
Remote Similarity	0.5771	NPC477414
Remote Similarity	0.5769	NPC216713
Remote Similarity	0.5758	NPC316104
Remote Similarity	0.5758	NPC162417
Remote Similarity	0.5753	NPC157583
Remote Similarity	0.5753	NPC84827
Remote Similarity	0.5753	NPC14113
Remote Similarity	0.5753	NPC145885
Remote Similarity	0.5739	NPC34837
Remote Similarity	0.5739	NPC67288
Remote Similarity	0.5738	NPC312942
Remote Similarity	0.5738	NPC327095
Remote Similarity	0.5733	NPC300183
Remote Similarity	0.5728	NPC194881
Remote Similarity	0.5727	NPC272458
Remote Similarity	0.5726	NPC173344
Remote Similarity	0.5721	NPC478183
Remote Similarity	0.5721	NPC53947
Remote Similarity	0.5714	NPC293917
Remote Similarity	0.5714	NPC237414
Remote Similarity	0.5714	NPC40455
Remote Similarity	0.5714	NPC104712
Remote Similarity	0.5708	NPC92796
Remote Similarity	0.5708	NPC472062
Remote Similarity	0.5708	NPC472063
Remote Similarity	0.5708	NPC135141
Remote Similarity	0.5708	NPC267885
Remote Similarity	0.5708	NPC472069
Remote Similarity	0.5708	NPC477591
Remote Similarity	0.5708	NPC478157
Remote Similarity	0.5702	NPC149014
Remote Similarity	0.5701	NPC477042
Remote Similarity	0.5701	NPC317105
Remote Similarity	0.5701	NPC265100
Remote Similarity	0.57	NPC471957
Remote Similarity	0.5695	NPC165495
Remote Similarity	0.5694	NPC470823
Remote Similarity	0.5694	NPC470233
Remote Similarity	0.5686	NPC476454
Remote Similarity	0.5684	NPC143325
Remote Similarity	0.5684	NPC476252
Remote Similarity	0.5683	NPC210123
Remote Similarity	0.5682	NPC237188
Remote Similarity	0.5682	NPC64436
Remote Similarity	0.568	NPC314372
Remote Similarity	0.568	NPC470440
Remote Similarity	0.5677	NPC202812
Remote Similarity	0.5677	NPC195239
Remote Similarity	0.5677	NPC157828
Remote Similarity	0.5671	NPC473640
Remote Similarity	0.5667	NPC54744
Remote Similarity	0.5665	NPC471944
Remote Similarity	0.5665	NPC475506
Remote Similarity	0.5664	NPC473666
Remote Similarity	0.5662	NPC203468
Remote Similarity	0.5662	NPC110500
Remote Similarity	0.5662	NPC149155
Remote Similarity	0.566	NPC76982
Remote Similarity	0.5659	NPC190296
Remote Similarity	0.5657	NPC63279
Remote Similarity	0.5656	NPC126709
Remote Similarity	0.5656	NPC248462
Remote Similarity	0.5656	NPC77022
Remote Similarity	0.5656	NPC248041
Remote Similarity	0.5652	NPC288838
Remote Similarity	0.5652	NPC128244
Remote Similarity	0.5652	NPC11445

Drug Structure

NPD2784 OpenBabel08211702552D 31 33 0 0 1 0 0 0 0 0999 V2000 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -3.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.2601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2839 -0.3479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 0.6521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -4.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -3.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -3.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -1.7601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -5.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -5.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -4.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 2 0 0 0 0 10 4 1 6 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 25 1 0 0 0 0 18 27 2 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016622
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57826797
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.04
ALogP	1.5824
MLogP	2.34
XLogP	2.9
HDA	5
HBD	2
Rotatable Bonds	13
TPSA	101.18
RO5 Violation	0