NPASS drugs

Drug Information

Drug ID:	NPD2936
Drug Name:
Molecular Formula:	C18H21Cl2N5O2
Canonical SMILES:	COCC(Nc1nc(C)nc2n1nc(c2c1ccc(cc1Cl)Cl)C)COC
Standard InCHI:	InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)
Standard InCHIKey:	MDWRPTOUDPFXKK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2936

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	514
0.1-0.2	8080
0.2-0.3	15823
0.3-0.4	3238
0.4-0.5	2213
0.5-0.6	997
0.6-0.7	25
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	0.695	NPC47596
Remote Similarity	0.6617	NPC317054
Remote Similarity	0.6429	NPC476464
Remote Similarity	0.6378	NPC120070
Remote Similarity	0.6354	NPC204141
Remote Similarity	0.6294	NPC476219
Remote Similarity	0.6294	NPC476297
Remote Similarity	0.6276	NPC469975
Remote Similarity	0.6205	NPC114209
Remote Similarity	0.6178	NPC32002
Remote Similarity	0.6178	NPC315348
Remote Similarity	0.6139	NPC470203
Remote Similarity	0.6118	NPC160666
Remote Similarity	0.6104	NPC250178
Remote Similarity	0.6089	NPC470204
Remote Similarity	0.6068	NPC130570
Remote Similarity	0.6068	NPC116961
Remote Similarity	0.605	NPC470507
Remote Similarity	0.6049	NPC49217
Remote Similarity	0.6038	NPC471609
Remote Similarity	0.6036	NPC469308
Remote Similarity	0.6031	NPC63157
Remote Similarity	0.6031	NPC473868
Remote Similarity	0.6021	NPC325252
Remote Similarity	0.6019	NPC471593
Remote Similarity	0.5984	NPC56271
Remote Similarity	0.5981	NPC471579
Remote Similarity	0.5979	NPC59084
Remote Similarity	0.5979	NPC115611
Remote Similarity	0.5951	NPC247987
Remote Similarity	0.5949	NPC476454
Remote Similarity	0.5943	NPC314919
Remote Similarity	0.5943	NPC471614
Remote Similarity	0.593	NPC37548
Remote Similarity	0.5928	NPC104483
Remote Similarity	0.5915	NPC477891
Remote Similarity	0.5909	NPC158055
Remote Similarity	0.5907	NPC125746
Remote Similarity	0.5897	NPC2949
Remote Similarity	0.5885	NPC198988
Remote Similarity	0.5885	NPC476686
Remote Similarity	0.5885	NPC476688
Remote Similarity	0.5885	NPC105758
Remote Similarity	0.5882	NPC477591
Remote Similarity	0.5882	NPC300238
Remote Similarity	0.588	NPC267811
Remote Similarity	0.5879	NPC21605
Remote Similarity	0.5877	NPC116555
Remote Similarity	0.5877	NPC71238
Remote Similarity	0.5869	NPC16659
Remote Similarity	0.5869	NPC469896
Remote Similarity	0.5865	NPC278874
Remote Similarity	0.5859	NPC470440
Remote Similarity	0.5857	NPC208060
Remote Similarity	0.5854	NPC122141
Remote Similarity	0.585	NPC187951
Remote Similarity	0.5849	NPC293472
Remote Similarity	0.5847	NPC228206
Remote Similarity	0.5846	NPC88097
Remote Similarity	0.5841	NPC233936
Remote Similarity	0.5841	NPC192270
Remote Similarity	0.5833	NPC477887
Remote Similarity	0.5829	NPC143872
Remote Similarity	0.5825	NPC225018
Remote Similarity	0.5822	NPC265710
Remote Similarity	0.5814	NPC472109
Remote Similarity	0.5814	NPC472110
Remote Similarity	0.5813	NPC38736
Remote Similarity	0.5808	NPC242556
Remote Similarity	0.5805	NPC474880
Remote Similarity	0.5805	NPC475990
Remote Similarity	0.5805	NPC221786
Remote Similarity	0.5802	NPC288785
Remote Similarity	0.5801	NPC54981
Remote Similarity	0.5797	NPC476446
Remote Similarity	0.5797	NPC311276
Remote Similarity	0.5797	NPC469813
Remote Similarity	0.5797	NPC78375
Remote Similarity	0.5792	NPC470233
Remote Similarity	0.5787	NPC108011
Remote Similarity	0.5784	NPC285469
Remote Similarity	0.5779	NPC314372
Remote Similarity	0.5777	NPC229173
Remote Similarity	0.5776	NPC471603
Remote Similarity	0.5773	NPC216159
Remote Similarity	0.5773	NPC218268
Remote Similarity	0.5771	NPC321911
Remote Similarity	0.5771	NPC282531
Remote Similarity	0.5769	NPC470508
Remote Similarity	0.5767	NPC144114
Remote Similarity	0.5767	NPC307191
Remote Similarity	0.5764	NPC243850
Remote Similarity	0.5759	NPC22079
Remote Similarity	0.5758	NPC42483
Remote Similarity	0.5758	NPC190296
Remote Similarity	0.5756	NPC469762
Remote Similarity	0.5756	NPC316910
Remote Similarity	0.5755	NPC189812
Remote Similarity	0.5755	NPC329688
Remote Similarity	0.5753	NPC472289
Remote Similarity	0.5747	NPC315617
Remote Similarity	0.5747	NPC316359
Remote Similarity	0.5744	NPC115595
Remote Similarity	0.5743	NPC33421
Remote Similarity	0.5743	NPC105818
Remote Similarity	0.5743	NPC24678
Remote Similarity	0.5743	NPC53947
Remote Similarity	0.5742	NPC49954
Remote Similarity	0.5742	NPC54988
Remote Similarity	0.5742	NPC160105
Remote Similarity	0.5742	NPC474561
Remote Similarity	0.5741	NPC139291
Remote Similarity	0.5741	NPC83381
Remote Similarity	0.5741	NPC472108
Remote Similarity	0.5736	NPC469768
Remote Similarity	0.5736	NPC469780
Remote Similarity	0.5736	NPC469779
Remote Similarity	0.5736	NPC284635
Remote Similarity	0.5736	NPC469767
Remote Similarity	0.5736	NPC469761
Remote Similarity	0.5736	NPC469783
Remote Similarity	0.5736	NPC469784
Remote Similarity	0.5735	NPC471458
Remote Similarity	0.5735	NPC207726
Remote Similarity	0.5735	NPC470498
Remote Similarity	0.5734	NPC141612
Remote Similarity	0.5734	NPC17273
Remote Similarity	0.5734	NPC135601
Remote Similarity	0.5729	NPC475450
Remote Similarity	0.5728	NPC135141
Remote Similarity	0.5728	NPC92796
Remote Similarity	0.5726	NPC107160
Remote Similarity	0.5721	NPC201380
Remote Similarity	0.5721	NPC194640
Remote Similarity	0.5721	NPC21174
Remote Similarity	0.5721	NPC469811
Remote Similarity	0.5721	NPC271797
Remote Similarity	0.5721	NPC317105
Remote Similarity	0.5721	NPC179787
Remote Similarity	0.5714	NPC63751
Remote Similarity	0.5714	NPC284678
Remote Similarity	0.5714	NPC21429
Remote Similarity	0.5714	NPC75999
Remote Similarity	0.5714	NPC317430
Remote Similarity	0.5708	NPC317030
Remote Similarity	0.5708	NPC472123
Remote Similarity	0.5707	NPC469766
Remote Similarity	0.5707	NPC469785
Remote Similarity	0.5707	NPC115049
Remote Similarity	0.5701	NPC68354
Remote Similarity	0.5701	NPC240088
Remote Similarity	0.5701	NPC59269
Remote Similarity	0.5701	NPC473380
Remote Similarity	0.57	NPC255229
Remote Similarity	0.57	NPC81229
Remote Similarity	0.5696	NPC48317
Remote Similarity	0.5694	NPC195507
Remote Similarity	0.5694	NPC2165
Remote Similarity	0.5693	NPC124005
Remote Similarity	0.5686	NPC469763
Remote Similarity	0.5686	NPC325903
Remote Similarity	0.5686	NPC469786
Remote Similarity	0.5686	NPC25008
Remote Similarity	0.5686	NPC469760
Remote Similarity	0.5686	NPC73952
Remote Similarity	0.5686	NPC259644
Remote Similarity	0.5686	NPC469765
Remote Similarity	0.5685	NPC73767
Remote Similarity	0.5685	NPC110126
Remote Similarity	0.5683	NPC476566
Remote Similarity	0.5682	NPC230805
Remote Similarity	0.5679	NPC69843
Remote Similarity	0.5676	NPC477166
Remote Similarity	0.5676	NPC314058
Remote Similarity	0.5676	NPC473342
Remote Similarity	0.5676	NPC316018
Remote Similarity	0.5676	NPC477167
Remote Similarity	0.5676	NPC304187
Remote Similarity	0.5673	NPC180504
Remote Similarity	0.5673	NPC224632
Remote Similarity	0.5673	NPC16667
Remote Similarity	0.5673	NPC282231
Remote Similarity	0.5672	NPC63545
Remote Similarity	0.5672	NPC288838
Remote Similarity	0.5667	NPC109447
Remote Similarity	0.5665	NPC40070
Remote Similarity	0.5663	NPC84911
Remote Similarity	0.5663	NPC105127
Remote Similarity	0.5662	NPC474707
Remote Similarity	0.5659	NPC75540
Remote Similarity	0.5659	NPC211572
Remote Similarity	0.5659	NPC212376
Remote Similarity	0.5659	NPC70922
Remote Similarity	0.5659	NPC80597
Remote Similarity	0.5659	NPC477815
Remote Similarity	0.5654	NPC134586
Remote Similarity	0.5652	NPC56765
Remote Similarity	0.5652	NPC67056
Remote Similarity	0.5648	NPC471322
Remote Similarity	0.5648	NPC88110

Drug Structure

NPD2936 OpenBabel08211702562D 28 30 0 0 0 0 0 0 0 0999 V2000 2.2213 1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.2294 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 -0.6180 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 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 5.0468 -2.3364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.6636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 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 -0.0511 2.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 3.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 24 2 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003911
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9909468
ChEBI
CAS Number

Drug Properties

Molecular Weight	409.11
ALogP	1.4414
MLogP	2.45
XLogP	2.932
HDA	7
HBD	1
Rotatable Bonds	13
TPSA	73.57
RO5 Violation	0