NPASS drugs

Drug Information

Drug ID:	NPD7772
Drug Name:	Becatecarin
Molecular Formula:	C33H34Cl2N4O7
Canonical SMILES:	CCN(CCn1c(=O)c2c(c1=O)c1c(c3c2c2cccc(c2[nH]3)Cl)n(c2c1cccc2Cl)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC)CC
Standard InCHI:	InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1
Standard InCHIKey:	JSKFWUPVIZYJMR-UDOAKELVSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7772

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	348
0.1-0.2	1845
0.2-0.3	10129
0.3-0.4	13823
0.4-0.5	2585
0.5-0.6	1703
0.6-0.7	442
0.7-0.8	8
0.8-0.85	1
0.85-0.9	2
0.9-0.95	3
0.95-1	1

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
High Similarity	0.9651	NPC472843
High Similarity	0.9256	NPC472845
High Similarity	0.9076	NPC1203
High Similarity	0.9039	NPC472207
High Similarity	0.8678	NPC472846
High Similarity	0.8549	NPC472842
Intermediate Similarity	0.8264	NPC107836
Intermediate Similarity	0.7686	NPC472844
Intermediate Similarity	0.7169	NPC45048
Intermediate Similarity	0.7132	NPC279589
Intermediate Similarity	0.7107	NPC31700
Intermediate Similarity	0.7097	NPC98371
Intermediate Similarity	0.7097	NPC313884
Intermediate Similarity	0.7008	NPC263937
Intermediate Similarity	0.7008	NPC94428
Remote Similarity	0.6944	NPC56109
Remote Similarity	0.6944	NPC191382
Remote Similarity	0.6942	NPC162860
Remote Similarity	0.687	NPC478157
Remote Similarity	0.6863	NPC132329
Remote Similarity	0.686	NPC54420
Remote Similarity	0.6816	NPC204303
Remote Similarity	0.6813	NPC155444
Remote Similarity	0.6803	NPC478158
Remote Similarity	0.673	NPC160898
Remote Similarity	0.6721	NPC75634
Remote Similarity	0.672	NPC281049
Remote Similarity	0.672	NPC477714
Remote Similarity	0.6706	NPC476491
Remote Similarity	0.668	NPC33949
Remote Similarity	0.668	NPC316411
Remote Similarity	0.668	NPC477715
Remote Similarity	0.6667	NPC149708
Remote Similarity	0.6641	NPC476492
Remote Similarity	0.6628	NPC315062
Remote Similarity	0.6609	NPC470205
Remote Similarity	0.6604	NPC14812
Remote Similarity	0.6602	NPC244897
Remote Similarity	0.6592	NPC471564
Remote Similarity	0.6587	NPC174788
Remote Similarity	0.6577	NPC70155
Remote Similarity	0.6577	NPC323198
Remote Similarity	0.6576	NPC475258
Remote Similarity	0.6564	NPC475969
Remote Similarity	0.6564	NPC475859
Remote Similarity	0.6564	NPC267853
Remote Similarity	0.6552	NPC325976
Remote Similarity	0.6548	NPC472285
Remote Similarity	0.6548	NPC312645
Remote Similarity	0.6544	NPC476514
Remote Similarity	0.654	NPC478029
Remote Similarity	0.6538	NPC89987
Remote Similarity	0.6532	NPC223791
Remote Similarity	0.6532	NPC107077
Remote Similarity	0.6527	NPC478028
Remote Similarity	0.6525	NPC477175
Remote Similarity	0.6525	NPC470730
Remote Similarity	0.6524	NPC91179
Remote Similarity	0.6519	NPC476493
Remote Similarity	0.6518	NPC477065
Remote Similarity	0.6512	NPC192712
Remote Similarity	0.651	NPC471506
Remote Similarity	0.65	NPC474877
Remote Similarity	0.6496	NPC52254
Remote Similarity	0.6494	NPC473441
Remote Similarity	0.6494	NPC131273
Remote Similarity	0.649	NPC155143
Remote Similarity	0.6477	NPC473565
Remote Similarity	0.6475	NPC165743
Remote Similarity	0.6473	NPC475338
Remote Similarity	0.6473	NPC195314
Remote Similarity	0.6473	NPC909
Remote Similarity	0.6466	NPC477548
Remote Similarity	0.6464	NPC57453
Remote Similarity	0.6463	NPC317701
Remote Similarity	0.6462	NPC477176
Remote Similarity	0.6462	NPC470729
Remote Similarity	0.6461	NPC171317
Remote Similarity	0.6458	NPC316018
Remote Similarity	0.6458	NPC314058
Remote Similarity	0.6457	NPC473310
Remote Similarity	0.6453	NPC9482
Remote Similarity	0.6452	NPC244741
Remote Similarity	0.645	NPC63279
Remote Similarity	0.6449	NPC475506
Remote Similarity	0.6445	NPC474896
Remote Similarity	0.6444	NPC324091
Remote Similarity	0.644	NPC475422
Remote Similarity	0.644	NPC234999
Remote Similarity	0.6437	NPC477177
Remote Similarity	0.6434	NPC476818
Remote Similarity	0.6429	NPC89508
Remote Similarity	0.6429	NPC54744
Remote Similarity	0.6426	NPC297642
Remote Similarity	0.6426	NPC87755
Remote Similarity	0.6423	NPC476874
Remote Similarity	0.6423	NPC193761
Remote Similarity	0.6421	NPC476515
Remote Similarity	0.642	NPC31097
Remote Similarity	0.6416	NPC478009
Remote Similarity	0.6416	NPC478010
Remote Similarity	0.6414	NPC320968
Remote Similarity	0.6412	NPC63031
Remote Similarity	0.6409	NPC79107
Remote Similarity	0.6409	NPC475424
Remote Similarity	0.6408	NPC81654
Remote Similarity	0.6408	NPC195461
Remote Similarity	0.6408	NPC249150
Remote Similarity	0.6408	NPC313985
Remote Similarity	0.6408	NPC49196
Remote Similarity	0.6408	NPC79129
Remote Similarity	0.6403	NPC477979
Remote Similarity	0.64	NPC478006
Remote Similarity	0.6398	NPC326363
Remote Similarity	0.6398	NPC473806
Remote Similarity	0.6398	NPC471634
Remote Similarity	0.6395	NPC475271
Remote Similarity	0.6392	NPC82070
Remote Similarity	0.6391	NPC471583
Remote Similarity	0.6391	NPC471782
Remote Similarity	0.639	NPC316359
Remote Similarity	0.639	NPC315617
Remote Similarity	0.6389	NPC475778
Remote Similarity	0.6378	NPC476114
Remote Similarity	0.6371	NPC245756
Remote Similarity	0.6367	NPC474767
Remote Similarity	0.6367	NPC100321
Remote Similarity	0.6361	NPC116701
Remote Similarity	0.6357	NPC311451
Remote Similarity	0.6356	NPC476073
Remote Similarity	0.6353	NPC79386
Remote Similarity	0.6353	NPC278540
Remote Similarity	0.6352	NPC227582
Remote Similarity	0.6345	NPC277350
Remote Similarity	0.6342	NPC272174
Remote Similarity	0.6341	NPC252338
Remote Similarity	0.634	NPC475094
Remote Similarity	0.6337	NPC85066
Remote Similarity	0.6337	NPC181502
Remote Similarity	0.6332	NPC64216
Remote Similarity	0.6331	NPC165599
Remote Similarity	0.6327	NPC473640
Remote Similarity	0.6327	NPC131887
Remote Similarity	0.6327	NPC50503
Remote Similarity	0.6321	NPC315467
Remote Similarity	0.6316	NPC104712
Remote Similarity	0.6314	NPC314882
Remote Similarity	0.6314	NPC470731
Remote Similarity	0.6314	NPC471192
Remote Similarity	0.6314	NPC244543
Remote Similarity	0.6311	NPC292361
Remote Similarity	0.631	NPC314834
Remote Similarity	0.6305	NPC314648
Remote Similarity	0.6302	NPC39370
Remote Similarity	0.6301	NPC74413
Remote Similarity	0.6301	NPC293917
Remote Similarity	0.6299	NPC221100
Remote Similarity	0.6299	NPC234078
Remote Similarity	0.6295	NPC314957
Remote Similarity	0.6293	NPC469312
Remote Similarity	0.6293	NPC41318
Remote Similarity	0.6292	NPC17059
Remote Similarity	0.6288	NPC473186
Remote Similarity	0.6286	NPC134657
Remote Similarity	0.6285	NPC260909
Remote Similarity	0.628	NPC314855
Remote Similarity	0.628	NPC313796
Remote Similarity	0.628	NPC313345
Remote Similarity	0.628	NPC315638
Remote Similarity	0.6279	NPC61813
Remote Similarity	0.6277	NPC189079
Remote Similarity	0.6276	NPC133003
Remote Similarity	0.6274	NPC69843
Remote Similarity	0.6269	NPC229893
Remote Similarity	0.6266	NPC175474
Remote Similarity	0.6266	NPC213629
Remote Similarity	0.626	NPC294620
Remote Similarity	0.626	NPC153980
Remote Similarity	0.626	NPC6865
Remote Similarity	0.626	NPC183426
Remote Similarity	0.6259	NPC477109
Remote Similarity	0.6259	NPC477108
Remote Similarity	0.6259	NPC89549
Remote Similarity	0.6259	NPC477107
Remote Similarity	0.6255	NPC315545
Remote Similarity	0.6255	NPC314297
Remote Similarity	0.6255	NPC472113
Remote Similarity	0.625	NPC478077
Remote Similarity	0.625	NPC300183
Remote Similarity	0.625	NPC472027
Remote Similarity	0.625	NPC470732
Remote Similarity	0.625	NPC322064
Remote Similarity	0.6245	NPC126066
Remote Similarity	0.6245	NPC231342
Remote Similarity	0.6245	NPC19170
Remote Similarity	0.6241	NPC158055
Remote Similarity	0.6241	NPC473800
Remote Similarity	0.6241	NPC133609
Remote Similarity	0.6235	NPC32200
Remote Similarity	0.6235	NPC472291

Drug Structure

NPD7772 OpenBabel08211712032D 50 56 0 0 1 0 0 0 0 0999 V2000 9.2178 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2177 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 2.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 -1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 2.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.2102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8535 -0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 2.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 1.5033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3641 1.7135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6660 0.5414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6055 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 0.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5182 -1.8663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 3.0393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -0.9198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7007 -0.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 0.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 1.1721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 2.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -1.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 0.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 -0.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.6307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 2.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 3.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 45 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 24 2 0 0 0 0 16 21 1 0 0 0 0 16 26 2 0 0 0 0 17 24 1 0 0 0 0 17 34 1 0 0 0 0 18 26 1 0 0 0 0 18 35 1 0 0 0 0 19 14 1 6 0 0 0 19 30 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 39 1 0 0 0 0 27 39 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 41 1 6 0 0 0 29 33 1 0 0 0 0 29 42 1 1 0 0 0 30 45 1 1 0 0 0 31 38 1 0 0 0 0 31 43 2 0 0 0 0 32 38 1 0 0 0 0 32 44 2 0 0 0 0 33 39 1 6 0 0 0 33 46 1 0 0 0 0 36 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000470
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	668.18
ALogP	-0.5797
MLogP	3.66
XLogP	2.036
HDA	11
HBD	4
Rotatable Bonds	16
TPSA	140.49
RO5 Violation	1