NPASS drugs

Drug Information

Drug ID:	NPD7850
Drug Name:	UK-74505
Molecular Formula:	C34H29ClN6O3
Canonical SMILES:	CCOC(=O)C1=C(NC(=C(C1c1ccccc1Cl)C(=Nc1ccccn1)O)C)c1ccc(cc1)n1c(C)nc2c1ccnc2
Standard InCHI:	InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)
Standard InCHIKey:	ODRYSCQFUGFOSU-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7850

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	337
0.1-0.2	1999
0.2-0.3	10480
0.3-0.4	13766
0.4-0.5	2015
0.5-0.6	1810
0.6-0.7	480
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	0.7143	NPC221100
Intermediate Similarity	0.7143	NPC234078
Intermediate Similarity	0.7064	NPC238457
Remote Similarity	0.691	NPC474916
Remote Similarity	0.6872	NPC177996
Remote Similarity	0.6872	NPC147983
Remote Similarity	0.6824	NPC245916
Remote Similarity	0.6816	NPC317054
Remote Similarity	0.6813	NPC116622
Remote Similarity	0.68	NPC476491
Remote Similarity	0.6776	NPC267811
Remote Similarity	0.675	NPC243850
Remote Similarity	0.6722	NPC116555
Remote Similarity	0.6721	NPC282247
Remote Similarity	0.668	NPC153980
Remote Similarity	0.668	NPC295452
Remote Similarity	0.668	NPC6865
Remote Similarity	0.668	NPC171393
Remote Similarity	0.6667	NPC471192
Remote Similarity	0.6653	NPC317752
Remote Similarity	0.6639	NPC72956
Remote Similarity	0.6638	NPC220151
Remote Similarity	0.6638	NPC19692
Remote Similarity	0.6629	NPC63109
Remote Similarity	0.6614	NPC130570
Remote Similarity	0.6613	NPC473310
Remote Similarity	0.6612	NPC471603
Remote Similarity	0.6612	NPC318299
Remote Similarity	0.6604	NPC74619
Remote Similarity	0.6601	NPC107160
Remote Similarity	0.6598	NPC123839
Remote Similarity	0.6569	NPC294909
Remote Similarity	0.6569	NPC312870
Remote Similarity	0.6569	NPC128265
Remote Similarity	0.6569	NPC254240
Remote Similarity	0.6569	NPC199851
Remote Similarity	0.6555	NPC265576
Remote Similarity	0.6552	NPC62749
Remote Similarity	0.6546	NPC281049
Remote Similarity	0.6545	NPC471194
Remote Similarity	0.6545	NPC471193
Remote Similarity	0.6543	NPC150447
Remote Similarity	0.6542	NPC54537
Remote Similarity	0.6535	NPC475258
Remote Similarity	0.6523	NPC315062
Remote Similarity	0.6516	NPC266249
Remote Similarity	0.6512	NPC158055
Remote Similarity	0.651	NPC33949
Remote Similarity	0.6502	NPC317373
Remote Similarity	0.6496	NPC63199
Remote Similarity	0.6496	NPC196251
Remote Similarity	0.6496	NPC102338
Remote Similarity	0.6496	NPC111602
Remote Similarity	0.6484	NPC69843
Remote Similarity	0.6478	NPC118940
Remote Similarity	0.6478	NPC24864
Remote Similarity	0.6468	NPC471506
Remote Similarity	0.6466	NPC467063
Remote Similarity	0.6461	NPC327592
Remote Similarity	0.6459	NPC21461
Remote Similarity	0.6452	NPC54744
Remote Similarity	0.6448	NPC316411
Remote Similarity	0.6446	NPC57398
Remote Similarity	0.644	NPC469727
Remote Similarity	0.6437	NPC54981
Remote Similarity	0.6434	NPC267078
Remote Similarity	0.6434	NPC475288
Remote Similarity	0.6434	NPC89987
Remote Similarity	0.6434	NPC935
Remote Similarity	0.6431	NPC909
Remote Similarity	0.6431	NPC132631
Remote Similarity	0.6431	NPC103687
Remote Similarity	0.6431	NPC475338
Remote Similarity	0.6426	NPC175474
Remote Similarity	0.6426	NPC472289
Remote Similarity	0.6417	NPC64216
Remote Similarity	0.6417	NPC229893
Remote Similarity	0.6415	NPC469734
Remote Similarity	0.6409	NPC474357
Remote Similarity	0.6406	NPC192712
Remote Similarity	0.6406	NPC476492
Remote Similarity	0.6406	NPC187145
Remote Similarity	0.6395	NPC267853
Remote Similarity	0.6393	NPC473376
Remote Similarity	0.639	NPC192674
Remote Similarity	0.6385	NPC182222
Remote Similarity	0.6381	NPC156003
Remote Similarity	0.6379	NPC328596
Remote Similarity	0.6379	NPC476874
Remote Similarity	0.6379	NPC328318
Remote Similarity	0.6376	NPC469938
Remote Similarity	0.6375	NPC27041
Remote Similarity	0.6371	NPC244897
Remote Similarity	0.6368	NPC280290
Remote Similarity	0.6364	NPC121327
Remote Similarity	0.6364	NPC213468
Remote Similarity	0.636	NPC478157
Remote Similarity	0.6356	NPC478158
Remote Similarity	0.6356	NPC321708
Remote Similarity	0.6356	NPC478184
Remote Similarity	0.6353	NPC476817
Remote Similarity	0.6351	NPC477633
Remote Similarity	0.635	NPC471614
Remote Similarity	0.6349	NPC212213
Remote Similarity	0.6349	NPC239954
Remote Similarity	0.6349	NPC67288
Remote Similarity	0.6345	NPC472113
Remote Similarity	0.6341	NPC473362
Remote Similarity	0.6341	NPC166492
Remote Similarity	0.634	NPC66210
Remote Similarity	0.6332	NPC160666
Remote Similarity	0.6332	NPC470323
Remote Similarity	0.6328	NPC125597
Remote Similarity	0.6325	NPC285923
Remote Similarity	0.6324	NPC52254
Remote Similarity	0.6324	NPC250178
Remote Similarity	0.6322	NPC81535
Remote Similarity	0.6321	NPC77101
Remote Similarity	0.632	NPC14325
Remote Similarity	0.632	NPC28848
Remote Similarity	0.6318	NPC478009
Remote Similarity	0.6318	NPC478010
Remote Similarity	0.6318	NPC198673
Remote Similarity	0.6316	NPC71238
Remote Similarity	0.6314	NPC472323
Remote Similarity	0.6314	NPC327095
Remote Similarity	0.6314	NPC312942
Remote Similarity	0.6311	NPC143977
Remote Similarity	0.6309	NPC71037
Remote Similarity	0.6305	NPC242923
Remote Similarity	0.6303	NPC472097
Remote Similarity	0.6302	NPC39092
Remote Similarity	0.63	NPC478006
Remote Similarity	0.6298	NPC477549
Remote Similarity	0.6296	NPC79129
Remote Similarity	0.6296	NPC49196
Remote Similarity	0.6296	NPC313985
Remote Similarity	0.6296	NPC249150
Remote Similarity	0.6296	NPC81654
Remote Similarity	0.6296	NPC195461
Remote Similarity	0.6289	NPC40455
Remote Similarity	0.6285	NPC82070
Remote Similarity	0.6283	NPC478182
Remote Similarity	0.6282	NPC472110
Remote Similarity	0.6282	NPC315467
Remote Similarity	0.6282	NPC472109
Remote Similarity	0.6281	NPC168911
Remote Similarity	0.6281	NPC52557
Remote Similarity	0.628	NPC75634
Remote Similarity	0.6279	NPC323244
Remote Similarity	0.6277	NPC280852
Remote Similarity	0.6275	NPC474905
Remote Similarity	0.6275	NPC477065
Remote Similarity	0.6275	NPC473317
Remote Similarity	0.6274	NPC28945
Remote Similarity	0.6273	NPC314882
Remote Similarity	0.6271	NPC17273
Remote Similarity	0.6271	NPC135601
Remote Similarity	0.6271	NPC141612
Remote Similarity	0.6271	NPC94752
Remote Similarity	0.627	NPC470731
Remote Similarity	0.627	NPC472027
Remote Similarity	0.627	NPC469308
Remote Similarity	0.6266	NPC15840
Remote Similarity	0.6265	NPC19170
Remote Similarity	0.6261	NPC472112
Remote Similarity	0.626	NPC327769
Remote Similarity	0.6259	NPC56271
Remote Similarity	0.6255	NPC258480
Remote Similarity	0.6255	NPC297862
Remote Similarity	0.6255	NPC21429
Remote Similarity	0.6255	NPC228835
Remote Similarity	0.6255	NPC472119
Remote Similarity	0.625	NPC326575
Remote Similarity	0.6245	NPC193761
Remote Similarity	0.6245	NPC304926
Remote Similarity	0.6245	NPC238945
Remote Similarity	0.6245	NPC476041
Remote Similarity	0.624	NPC319232
Remote Similarity	0.624	NPC24370
Remote Similarity	0.6236	NPC57453
Remote Similarity	0.6235	NPC472064
Remote Similarity	0.6235	NPC471191
Remote Similarity	0.6235	NPC472099
Remote Similarity	0.6234	NPC129909
Remote Similarity	0.6233	NPC476219
Remote Similarity	0.6231	NPC470730
Remote Similarity	0.6231	NPC477175
Remote Similarity	0.623	NPC250835
Remote Similarity	0.623	NPC477979
Remote Similarity	0.6229	NPC476341
Remote Similarity	0.6228	NPC56233
Remote Similarity	0.6225	NPC472070
Remote Similarity	0.6225	NPC477548
Remote Similarity	0.6224	NPC202812
Remote Similarity	0.622	NPC317701
Remote Similarity	0.622	NPC476115
Remote Similarity	0.622	NPC477714
Remote Similarity	0.6218	NPC61435
Remote Similarity	0.6216	NPC186351

Drug Structure

NPD7850 OpenBabel08211712032D 46 51 0 0 1 0 0 0 0 0999 V2000 0.8494 4.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 4.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 3.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 3.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.9808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8494 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 3.4327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 2.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 0.0000 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 4.4593 4.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 2.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -0.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -1.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 24 2 0 0 0 0 10 25 2 0 0 0 0 11 28 2 0 0 0 0 12 14 1 0 0 0 0 12 22 2 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 27 2 0 0 0 0 17 37 2 0 0 0 0 18 36 2 0 0 0 0 19 26 2 0 0 0 0 19 36 1 0 0 0 0 20 29 2 0 0 0 0 20 38 1 0 0 0 0 21 39 2 0 0 0 0 21 41 1 0 0 0 0 22 32 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 41 1 0 0 0 0 28 37 1 0 0 0 0 28 40 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 38 1 0 0 0 0 33 40 2 3 0 0 0 33 42 1 0 0 0 0 34 43 2 0 0 0 0 34 44 1 0 0 0 0 38 45 1 0 0 0 0 42 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003540
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	604.20
ALogP	0.7247
MLogP	4.1
XLogP	8.428
HDA	9
HBD	2
Rotatable Bonds	13
TPSA	114
RO5 Violation	1