NPASS drugs

Drug Information

Drug ID:	NPD7877
Drug Name:	RWJ-68023
Molecular Formula:	C34H37Cl3N4O4
Canonical SMILES:	OC(=Nc1ccccc1)N(c1cccc(c1)OCCN1CCOCC1)CC1=C[C@@](CC1)(Cc1ccccc1)N=C(C(Cl)(Cl)Cl)O
Standard InCHI:	InChI=1S/C34H37Cl3N4O4/c35-34(36,37)31(42)39-33(23-26-8-3-1-4-9-26)15-14-27(24-33)25-41(32(43)38-28-10-5-2-6-11-28)29-12-7-13-30(22-29)45-21-18-40-16-19-44-20-17-40/h1-13,22,24H,14-21,23,25H2,(H,38,43)(H,39,42)/t33-/m1/s1
Standard InCHIKey:	DPBURRXPRULCQN-MGBGTMOVSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7877

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	292
0.1-0.2	1683
0.2-0.3	10026
0.3-0.4	3090
0.4-0.5	11673
0.5-0.6	3517
0.6-0.7	606
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	0.7543	NPC315257
Intermediate Similarity	0.7112	NPC473432
Intermediate Similarity	0.7029	NPC247298
Remote Similarity	0.6949	NPC245974
Remote Similarity	0.6923	NPC477186
Remote Similarity	0.6872	NPC469830
Remote Similarity	0.6863	NPC473422
Remote Similarity	0.6862	NPC85482
Remote Similarity	0.6814	NPC473460
Remote Similarity	0.68	NPC83289
Remote Similarity	0.68	NPC212850
Remote Similarity	0.68	NPC189724
Remote Similarity	0.6765	NPC52801
Remote Similarity	0.6738	NPC70172
Remote Similarity	0.6701	NPC118776
Remote Similarity	0.6667	NPC110741
Remote Similarity	0.6667	NPC471532
Remote Similarity	0.6651	NPC471561
Remote Similarity	0.6651	NPC469589
Remote Similarity	0.6649	NPC254700
Remote Similarity	0.6632	NPC127082
Remote Similarity	0.6632	NPC285941
Remote Similarity	0.6632	NPC283152
Remote Similarity	0.6613	NPC247639
Remote Similarity	0.6613	NPC25084
Remote Similarity	0.6603	NPC470931
Remote Similarity	0.6602	NPC311357
Remote Similarity	0.66	NPC28510
Remote Similarity	0.6567	NPC473004
Remote Similarity	0.6566	NPC33902
Remote Similarity	0.6566	NPC276674
Remote Similarity	0.6564	NPC287588
Remote Similarity	0.6562	NPC477185
Remote Similarity	0.6561	NPC299582
Remote Similarity	0.6561	NPC24954
Remote Similarity	0.6559	NPC26850
Remote Similarity	0.6553	NPC470586
Remote Similarity	0.655	NPC473569
Remote Similarity	0.655	NPC474059
Remote Similarity	0.6548	NPC179704
Remote Similarity	0.6546	NPC477187
Remote Similarity	0.6545	NPC268503
Remote Similarity	0.6545	NPC250846
Remote Similarity	0.6545	NPC240841
Remote Similarity	0.6545	NPC317272
Remote Similarity	0.6545	NPC256012
Remote Similarity	0.6545	NPC42549
Remote Similarity	0.6543	NPC315498
Remote Similarity	0.6543	NPC177404
Remote Similarity	0.6543	NPC230942
Remote Similarity	0.6531	NPC190461
Remote Similarity	0.6526	NPC473006
Remote Similarity	0.6509	NPC255253
Remote Similarity	0.6505	NPC11017
Remote Similarity	0.6505	NPC127178
Remote Similarity	0.65	NPC320088
Remote Similarity	0.6497	NPC469831
Remote Similarity	0.6494	NPC274732
Remote Similarity	0.6465	NPC469829
Remote Similarity	0.6465	NPC62069
Remote Similarity	0.6465	NPC471531
Remote Similarity	0.6462	NPC290689
Remote Similarity	0.6453	NPC302001
Remote Similarity	0.645	NPC232872
Remote Similarity	0.6449	NPC471080
Remote Similarity	0.6449	NPC469592
Remote Similarity	0.6445	NPC475910
Remote Similarity	0.6442	NPC473005
Remote Similarity	0.644	NPC475393
Remote Similarity	0.6439	NPC472191
Remote Similarity	0.6435	NPC228206
Remote Similarity	0.6432	NPC249405
Remote Similarity	0.6429	NPC472111
Remote Similarity	0.6425	NPC67904
Remote Similarity	0.6425	NPC329747
Remote Similarity	0.6422	NPC477533
Remote Similarity	0.6422	NPC230313
Remote Similarity	0.6418	NPC217294
Remote Similarity	0.6416	NPC471321
Remote Similarity	0.6416	NPC471306
Remote Similarity	0.641	NPC288943
Remote Similarity	0.6408	NPC234933
Remote Similarity	0.6406	NPC469594
Remote Similarity	0.6404	NPC79213
Remote Similarity	0.6404	NPC114335
Remote Similarity	0.6404	NPC280964
Remote Similarity	0.6404	NPC204970
Remote Similarity	0.6404	NPC141915
Remote Similarity	0.6398	NPC198160
Remote Similarity	0.6398	NPC26872
Remote Similarity	0.6396	NPC70092
Remote Similarity	0.6393	NPC329830
Remote Similarity	0.6392	NPC73280
Remote Similarity	0.639	NPC162653
Remote Similarity	0.6386	NPC474904
Remote Similarity	0.6386	NPC312531
Remote Similarity	0.6386	NPC174629
Remote Similarity	0.6384	NPC475253
Remote Similarity	0.6381	NPC137929
Remote Similarity	0.6381	NPC285558
Remote Similarity	0.6381	NPC164374
Remote Similarity	0.6373	NPC78284
Remote Similarity	0.6373	NPC79293
Remote Similarity	0.6373	NPC279401
Remote Similarity	0.6368	NPC56271
Remote Similarity	0.6368	NPC289776
Remote Similarity	0.6368	NPC191863
Remote Similarity	0.6368	NPC133470
Remote Similarity	0.6364	NPC15987
Remote Similarity	0.6359	NPC161804
Remote Similarity	0.6354	NPC233650
Remote Similarity	0.635	NPC473007
Remote Similarity	0.6347	NPC128115
Remote Similarity	0.6346	NPC25897
Remote Similarity	0.6343	NPC189661
Remote Similarity	0.6338	NPC477160
Remote Similarity	0.6332	NPC471614
Remote Similarity	0.6332	NPC98197
Remote Similarity	0.633	NPC10875
Remote Similarity	0.633	NPC10730
Remote Similarity	0.6329	NPC72211
Remote Similarity	0.6329	NPC100863
Remote Similarity	0.6327	NPC475215
Remote Similarity	0.6327	NPC227060
Remote Similarity	0.6327	NPC63646
Remote Similarity	0.6327	NPC76682
Remote Similarity	0.6327	NPC317145
Remote Similarity	0.6327	NPC108434
Remote Similarity	0.6327	NPC115284
Remote Similarity	0.6327	NPC198498
Remote Similarity	0.6327	NPC10908
Remote Similarity	0.6327	NPC276890
Remote Similarity	0.6327	NPC317439
Remote Similarity	0.6326	NPC264176
Remote Similarity	0.6326	NPC116178
Remote Similarity	0.6326	NPC127996
Remote Similarity	0.6321	NPC134858
Remote Similarity	0.6318	NPC477532
Remote Similarity	0.6311	NPC473053
Remote Similarity	0.6307	NPC471953
Remote Similarity	0.6305	NPC473008
Remote Similarity	0.6303	NPC36229
Remote Similarity	0.6303	NPC16452
Remote Similarity	0.6303	NPC476581
Remote Similarity	0.6303	NPC14339
Remote Similarity	0.63	NPC320394
Remote Similarity	0.63	NPC195538
Remote Similarity	0.6298	NPC188163
Remote Similarity	0.6298	NPC213206
Remote Similarity	0.6298	NPC470925
Remote Similarity	0.6298	NPC328750
Remote Similarity	0.6298	NPC474915
Remote Similarity	0.6296	NPC217903
Remote Similarity	0.6296	NPC321166
Remote Similarity	0.6296	NPC123323
Remote Similarity	0.6296	NPC30749
Remote Similarity	0.6294	NPC41376
Remote Similarity	0.6294	NPC251580
Remote Similarity	0.6294	NPC12424
Remote Similarity	0.6294	NPC129518
Remote Similarity	0.6287	NPC249996
Remote Similarity	0.6287	NPC66083
Remote Similarity	0.6287	NPC21425
Remote Similarity	0.6286	NPC291535
Remote Similarity	0.6286	NPC475112
Remote Similarity	0.6286	NPC475085
Remote Similarity	0.6283	NPC92191
Remote Similarity	0.6283	NPC221864
Remote Similarity	0.6283	NPC59028
Remote Similarity	0.6281	NPC470474
Remote Similarity	0.628	NPC314948
Remote Similarity	0.628	NPC478049
Remote Similarity	0.628	NPC272706
Remote Similarity	0.628	NPC234318
Remote Similarity	0.6277	NPC469722
Remote Similarity	0.6276	NPC164608
Remote Similarity	0.6274	NPC476106
Remote Similarity	0.6272	NPC263835
Remote Similarity	0.627	NPC476144
Remote Similarity	0.627	NPC210437
Remote Similarity	0.627	NPC16107
Remote Similarity	0.627	NPC51957
Remote Similarity	0.627	NPC106295
Remote Similarity	0.6269	NPC229373
Remote Similarity	0.6269	NPC49075
Remote Similarity	0.6269	NPC182052
Remote Similarity	0.6269	NPC7715
Remote Similarity	0.6269	NPC104196
Remote Similarity	0.6269	NPC181796
Remote Similarity	0.6269	NPC8836
Remote Similarity	0.6269	NPC279228
Remote Similarity	0.6269	NPC222661
Remote Similarity	0.6269	NPC271013
Remote Similarity	0.6269	NPC476202
Remote Similarity	0.6269	NPC258657
Remote Similarity	0.6269	NPC311973
Remote Similarity	0.6269	NPC90998
Remote Similarity	0.6269	NPC285931
Remote Similarity	0.6269	NPC185639
Remote Similarity	0.6269	NPC290582

Drug Structure

NPD7877 OpenBabel08211712032D 47 51 0 0 1 0 0 0 0 0999 V2000 -0.4954 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -2.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.6636 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 5.9128 -1.8364 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 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 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 2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -1.5823 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 4.1808 2.1636 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 5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6361 0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 1.0347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 1.1392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -0.3621 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -1.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -3.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 -1.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 2.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 26 2 0 0 0 0 9 26 1 0 0 0 0 10 28 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 44 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 28 38 1 0 0 0 0 29 41 1 0 0 0 0 30 45 1 0 0 0 0 31 34 1 0 0 0 0 31 39 2 3 0 0 0 31 42 1 0 0 0 0 32 38 2 3 0 0 0 32 41 1 0 0 0 0 32 43 1 0 0 0 0 33 23 1 6 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016330
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	670.19
ALogP	1.9448
MLogP	3.99
XLogP	9.747
HDA	7
HBD	2
Rotatable Bonds	18
TPSA	90.12
RO5 Violation	2