NPASS drugs

Drug Information

Drug ID:	NPD6745
Drug Name:	AR-709
Molecular Formula:	C27H27ClN6O4
Canonical SMILES:	COc1cc(Cc2c[nH]c(=N)[nH]c2=N)c2c(c1OC)oc(c2)Cc1c([nH]c2c1cc(Cl)cc2)C(=O)N(C)C
Standard InCHI:	InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)
Standard InCHIKey:	ASSNCSVJAZEMQG-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6745

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	586
0.1-0.2	3561
0.2-0.3	9214
0.3-0.4	4447
0.4-0.5	9582
0.5-0.6	2943
0.6-0.7	536
0.7-0.8	21
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	0.7473	NPC191489
Intermediate Similarity	0.739	NPC116701
Intermediate Similarity	0.7367	NPC100734
Intermediate Similarity	0.7367	NPC315634
Intermediate Similarity	0.7367	NPC88923
Intermediate Similarity	0.7358	NPC9482
Intermediate Similarity	0.7329	NPC303374
Intermediate Similarity	0.7258	NPC169716
Intermediate Similarity	0.7189	NPC284685
Intermediate Similarity	0.7179	NPC318068
Intermediate Similarity	0.7179	NPC119134
Intermediate Similarity	0.7128	NPC129897
Intermediate Similarity	0.709	NPC157931
Intermediate Similarity	0.7063	NPC194740
Intermediate Similarity	0.7059	NPC208898
Intermediate Similarity	0.7057	NPC472589
Intermediate Similarity	0.705	NPC1608
Intermediate Similarity	0.7042	NPC89549
Intermediate Similarity	0.7036	NPC67401
Intermediate Similarity	0.7	NPC471762
Intermediate Similarity	0.7	NPC66777
Remote Similarity	0.6997	NPC207620
Remote Similarity	0.6996	NPC90875
Remote Similarity	0.6993	NPC230683
Remote Similarity	0.6992	NPC323969
Remote Similarity	0.6986	NPC472588
Remote Similarity	0.6985	NPC233334
Remote Similarity	0.6966	NPC473639
Remote Similarity	0.6939	NPC172355
Remote Similarity	0.6918	NPC124313
Remote Similarity	0.6906	NPC207283
Remote Similarity	0.6906	NPC84164
Remote Similarity	0.6886	NPC217176
Remote Similarity	0.6873	NPC253675
Remote Similarity	0.6859	NPC166722
Remote Similarity	0.6859	NPC101350
Remote Similarity	0.6851	NPC152620
Remote Similarity	0.685	NPC24019
Remote Similarity	0.684	NPC198503
Remote Similarity	0.684	NPC280799
Remote Similarity	0.6838	NPC257851
Remote Similarity	0.6835	NPC168922
Remote Similarity	0.683	NPC236668
Remote Similarity	0.6823	NPC235685
Remote Similarity	0.6823	NPC184680
Remote Similarity	0.6821	NPC188400
Remote Similarity	0.6821	NPC15406
Remote Similarity	0.682	NPC203373
Remote Similarity	0.682	NPC51854
Remote Similarity	0.681	NPC217554
Remote Similarity	0.6805	NPC146976
Remote Similarity	0.6799	NPC470785
Remote Similarity	0.6797	NPC78609
Remote Similarity	0.6797	NPC284141
Remote Similarity	0.6796	NPC315499
Remote Similarity	0.6796	NPC183537
Remote Similarity	0.6794	NPC258048
Remote Similarity	0.6787	NPC108342
Remote Similarity	0.6784	NPC9729
Remote Similarity	0.6782	NPC215837
Remote Similarity	0.6781	NPC478010
Remote Similarity	0.6781	NPC478009
Remote Similarity	0.6764	NPC267853
Remote Similarity	0.6763	NPC189903
Remote Similarity	0.6763	NPC6786
Remote Similarity	0.6763	NPC182907
Remote Similarity	0.6761	NPC165964
Remote Similarity	0.676	NPC53534
Remote Similarity	0.6754	NPC169402
Remote Similarity	0.6754	NPC305984
Remote Similarity	0.6751	NPC316411
Remote Similarity	0.6747	NPC315467
Remote Similarity	0.6741	NPC469439
Remote Similarity	0.6739	NPC244897
Remote Similarity	0.6738	NPC11408
Remote Similarity	0.6738	NPC470784
Remote Similarity	0.6737	NPC77878
Remote Similarity	0.6729	NPC303658
Remote Similarity	0.6725	NPC91868
Remote Similarity	0.6725	NPC63971
Remote Similarity	0.6715	NPC478078
Remote Similarity	0.6715	NPC323198
Remote Similarity	0.6713	NPC478006
Remote Similarity	0.6703	NPC21638
Remote Similarity	0.6701	NPC120513
Remote Similarity	0.6691	NPC210434
Remote Similarity	0.6679	NPC116238
Remote Similarity	0.6678	NPC101312
Remote Similarity	0.6667	NPC46561
Remote Similarity	0.6655	NPC22481
Remote Similarity	0.6643	NPC134637
Remote Similarity	0.6643	NPC315062
Remote Similarity	0.6642	NPC298436
Remote Similarity	0.6632	NPC244543
Remote Similarity	0.6632	NPC314882
Remote Similarity	0.6631	NPC39370
Remote Similarity	0.6631	NPC210296
Remote Similarity	0.6631	NPC34770
Remote Similarity	0.6619	NPC196718
Remote Similarity	0.6619	NPC473186
Remote Similarity	0.6618	NPC174760
Remote Similarity	0.6611	NPC478011
Remote Similarity	0.6611	NPC478012
Remote Similarity	0.6608	NPC166712
Remote Similarity	0.6608	NPC173250
Remote Similarity	0.6606	NPC278525
Remote Similarity	0.6604	NPC308137
Remote Similarity	0.6604	NPC310211
Remote Similarity	0.6596	NPC41501
Remote Similarity	0.6594	NPC192712
Remote Similarity	0.6589	NPC314176
Remote Similarity	0.6585	NPC208364
Remote Similarity	0.6572	NPC49672
Remote Similarity	0.6562	NPC181081
Remote Similarity	0.6562	NPC133609
Remote Similarity	0.6559	NPC102593
Remote Similarity	0.6557	NPC150239
Remote Similarity	0.6551	NPC270515
Remote Similarity	0.6548	NPC473187
Remote Similarity	0.6548	NPC35042
Remote Similarity	0.6545	NPC122436
Remote Similarity	0.6542	NPC314056
Remote Similarity	0.654	NPC189079
Remote Similarity	0.6538	NPC58209
Remote Similarity	0.6538	NPC72715
Remote Similarity	0.6538	NPC107123
Remote Similarity	0.6537	NPC475816
Remote Similarity	0.6531	NPC209981
Remote Similarity	0.6531	NPC322064
Remote Similarity	0.6531	NPC152768
Remote Similarity	0.6531	NPC148183
Remote Similarity	0.6529	NPC478083
Remote Similarity	0.6528	NPC26543
Remote Similarity	0.6525	NPC15801
Remote Similarity	0.6523	NPC119006
Remote Similarity	0.6523	NPC474688
Remote Similarity	0.6522	NPC97746
Remote Similarity	0.652	NPC470042
Remote Similarity	0.652	NPC288987
Remote Similarity	0.6519	NPC473833
Remote Similarity	0.6514	NPC475844
Remote Similarity	0.6514	NPC148889
Remote Similarity	0.6511	NPC237978
Remote Similarity	0.6509	NPC280272
Remote Similarity	0.6509	NPC220851
Remote Similarity	0.6508	NPC132385
Remote Similarity	0.6505	NPC473188
Remote Similarity	0.6505	NPC473800
Remote Similarity	0.6505	NPC302807
Remote Similarity	0.6504	NPC45190
Remote Similarity	0.6504	NPC300156
Remote Similarity	0.65	NPC207686
Remote Similarity	0.6498	NPC329480
Remote Similarity	0.6496	NPC276657
Remote Similarity	0.6496	NPC472099
Remote Similarity	0.6496	NPC54066
Remote Similarity	0.6494	NPC16066
Remote Similarity	0.6484	NPC247803
Remote Similarity	0.6479	NPC270918
Remote Similarity	0.6477	NPC478013
Remote Similarity	0.6473	NPC13603
Remote Similarity	0.6469	NPC160100
Remote Similarity	0.6468	NPC269367
Remote Similarity	0.6466	NPC240384
Remote Similarity	0.6464	NPC476999
Remote Similarity	0.6463	NPC185197
Remote Similarity	0.6462	NPC473449
Remote Similarity	0.6452	NPC311906
Remote Similarity	0.6449	NPC144452
Remote Similarity	0.6448	NPC137353
Remote Similarity	0.6445	NPC471303
Remote Similarity	0.6444	NPC146418
Remote Similarity	0.6444	NPC131486
Remote Similarity	0.6438	NPC85879
Remote Similarity	0.6438	NPC475301
Remote Similarity	0.6438	NPC326930
Remote Similarity	0.6438	NPC53255
Remote Similarity	0.6436	NPC225279
Remote Similarity	0.6434	NPC113455
Remote Similarity	0.6433	NPC323858
Remote Similarity	0.6429	NPC74619
Remote Similarity	0.6426	NPC260909
Remote Similarity	0.6426	NPC314222
Remote Similarity	0.6426	NPC196449
Remote Similarity	0.6419	NPC328928
Remote Similarity	0.6419	NPC471978
Remote Similarity	0.6418	NPC329631
Remote Similarity	0.6418	NPC249583
Remote Similarity	0.6418	NPC4687
Remote Similarity	0.6416	NPC140296
Remote Similarity	0.641	NPC3207
Remote Similarity	0.6409	NPC471979
Remote Similarity	0.6408	NPC104712
Remote Similarity	0.6407	NPC471304
Remote Similarity	0.6403	NPC237901
Remote Similarity	0.6403	NPC35761
Remote Similarity	0.6403	NPC195788
Remote Similarity	0.6397	NPC266931
Remote Similarity	0.6395	NPC63109
Remote Similarity	0.6393	NPC274640

Drug Structure

NPD6745 OpenBabel08211710072D 43 47 0 0 0 0 0 0 0 0999 V2000 -8.0926 -6.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8054 -7.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2406 -1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4485 -2.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2896 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7543 -3.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7054 -3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7543 -4.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4453 -5.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0816 -0.5143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7054 -4.4487 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 -7.1144 -6.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 -5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5144 -5.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 37 1 0 0 0 0 25 29 2 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 2 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 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010092
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.18
ALogP	-0.2702
MLogP	3.22
XLogP	4.059
HDA	7
HBD	5
Rotatable Bonds	13
TPSA	139.46
RO5 Violation	0