NPASS drugs

Drug Information

Drug ID:	NPD6629
Drug Name:	CGP-47969A
Molecular Formula:	C26H33Cl2N3O3
Canonical SMILES:	ClCC(=O)N(c1ccc(cc1)C(=O)N1CCN(CC1)CCc1ccc(cc1)Cl)CCOC(C)C
Standard InCHI:	InChI=1S/C26H33Cl2N3O3/c1-20(2)34-18-17-31(25(32)19-27)24-9-5-22(6-10-24)26(33)30-15-13-29(14-16-30)12-11-21-3-7-23(28)8-4-21/h3-10,20H,11-19H2,1-2H3
Standard InCHIKey:	GFFPVFWRCCFTOC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6629

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	163
0.1-0.2	1679
0.2-0.3	9216
0.3-0.4	12980
0.4-0.5	5397
0.5-0.6	1311
0.6-0.7	143
0.7-0.8	1
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	0.7365	NPC226143
Remote Similarity	0.6974	NPC316582
Remote Similarity	0.6959	NPC57051
Remote Similarity	0.6818	NPC257490
Remote Similarity	0.6753	NPC161956
Remote Similarity	0.6753	NPC258531
Remote Similarity	0.6753	NPC112373
Remote Similarity	0.6752	NPC472244
Remote Similarity	0.6752	NPC470343
Remote Similarity	0.6732	NPC228515
Remote Similarity	0.673	NPC150863
Remote Similarity	0.6709	NPC322433
Remote Similarity	0.6688	NPC291962
Remote Similarity	0.6688	NPC177684
Remote Similarity	0.6687	NPC471164
Remote Similarity	0.6687	NPC314431
Remote Similarity	0.6687	NPC470301
Remote Similarity	0.6687	NPC280807
Remote Similarity	0.6687	NPC472245
Remote Similarity	0.6667	NPC469560
Remote Similarity	0.6646	NPC325599
Remote Similarity	0.6626	NPC313352
Remote Similarity	0.6534	NPC477887
Remote Similarity	0.6532	NPC314223
Remote Similarity	0.6524	NPC316104
Remote Similarity	0.6524	NPC162417
Remote Similarity	0.6486	NPC475094
Remote Similarity	0.6485	NPC300299
Remote Similarity	0.6478	NPC192533
Remote Similarity	0.6471	NPC314186
Remote Similarity	0.6467	NPC83214
Remote Similarity	0.6467	NPC319645
Remote Similarity	0.6456	NPC39818
Remote Similarity	0.6456	NPC268534
Remote Similarity	0.6441	NPC113946
Remote Similarity	0.6437	NPC66936
Remote Similarity	0.6425	NPC253667
Remote Similarity	0.6425	NPC35510
Remote Similarity	0.64	NPC117032
Remote Similarity	0.6393	NPC318183
Remote Similarity	0.6392	NPC103292
Remote Similarity	0.6379	NPC473329
Remote Similarity	0.6348	NPC104345
Remote Similarity	0.6347	NPC471123
Remote Similarity	0.6331	NPC472243
Remote Similarity	0.6329	NPC179605
Remote Similarity	0.6329	NPC279385
Remote Similarity	0.6324	NPC470548
Remote Similarity	0.6319	NPC214960
Remote Similarity	0.6319	NPC279527
Remote Similarity	0.6316	NPC478040
Remote Similarity	0.6309	NPC473418
Remote Similarity	0.6301	NPC478039
Remote Similarity	0.6298	NPC138293
Remote Similarity	0.6298	NPC113056
Remote Similarity	0.6292	NPC29285
Remote Similarity	0.627	NPC96901
Remote Similarity	0.6257	NPC14849
Remote Similarity	0.6235	NPC207554
Remote Similarity	0.6223	NPC147298
Remote Similarity	0.6223	NPC131450
Remote Similarity	0.6223	NPC182057
Remote Similarity	0.6222	NPC276085
Remote Similarity	0.6221	NPC308197
Remote Similarity	0.622	NPC209389
Remote Similarity	0.6216	NPC291610
Remote Similarity	0.6209	NPC328270
Remote Similarity	0.6207	NPC324445
Remote Similarity	0.62	NPC167336
Remote Similarity	0.6199	NPC471574
Remote Similarity	0.6199	NPC2823
Remote Similarity	0.6188	NPC474058
Remote Similarity	0.6183	NPC251212
Remote Similarity	0.6183	NPC285622
Remote Similarity	0.6183	NPC214626
Remote Similarity	0.6183	NPC177261
Remote Similarity	0.6183	NPC139085
Remote Similarity	0.6175	NPC472106
Remote Similarity	0.6167	NPC222029
Remote Similarity	0.6163	NPC472241
Remote Similarity	0.6154	NPC472120
Remote Similarity	0.6154	NPC472101
Remote Similarity	0.615	NPC328611
Remote Similarity	0.6146	NPC133003
Remote Similarity	0.6145	NPC314098
Remote Similarity	0.614	NPC315051
Remote Similarity	0.614	NPC130251
Remote Similarity	0.6135	NPC79698
Remote Similarity	0.6133	NPC154478
Remote Similarity	0.6129	NPC471648
Remote Similarity	0.6126	NPC470317
Remote Similarity	0.6125	NPC27833
Remote Similarity	0.612	NPC189116
Remote Similarity	0.6118	NPC316906
Remote Similarity	0.6111	NPC84317
Remote Similarity	0.6111	NPC254698
Remote Similarity	0.6108	NPC475248
Remote Similarity	0.6108	NPC53044
Remote Similarity	0.6108	NPC63047
Remote Similarity	0.6103	NPC473298
Remote Similarity	0.6101	NPC220698
Remote Similarity	0.6098	NPC136453
Remote Similarity	0.6092	NPC136002
Remote Similarity	0.6084	NPC179224
Remote Similarity	0.6084	NPC187231
Remote Similarity	0.608	NPC134657
Remote Similarity	0.6075	NPC472118
Remote Similarity	0.6075	NPC116961
Remote Similarity	0.6066	NPC472117
Remote Similarity	0.6066	NPC176983
Remote Similarity	0.6061	NPC152850
Remote Similarity	0.6061	NPC239990
Remote Similarity	0.6061	NPC105114
Remote Similarity	0.6061	NPC71933
Remote Similarity	0.6061	NPC89923
Remote Similarity	0.6057	NPC472242
Remote Similarity	0.6054	NPC182131
Remote Similarity	0.6054	NPC472115
Remote Similarity	0.6054	NPC472114
Remote Similarity	0.6045	NPC242000
Remote Similarity	0.6044	NPC471122
Remote Similarity	0.6043	NPC355
Remote Similarity	0.6042	NPC159963
Remote Similarity	0.603	NPC470787
Remote Similarity	0.603	NPC472540
Remote Similarity	0.603	NPC472539
Remote Similarity	0.6026	NPC38262
Remote Similarity	0.6023	NPC122553
Remote Similarity	0.6023	NPC287358
Remote Similarity	0.6021	NPC11149
Remote Similarity	0.6021	NPC286994
Remote Similarity	0.602	NPC313293
Remote Similarity	0.602	NPC324091
Remote Similarity	0.6012	NPC22082
Remote Similarity	0.6012	NPC186284
Remote Similarity	0.6012	NPC207428
Remote Similarity	0.6011	NPC472102
Remote Similarity	0.6011	NPC225319
Remote Similarity	0.6011	NPC309531
Remote Similarity	0.6011	NPC73644
Remote Similarity	0.6	NPC478076
Remote Similarity	0.6	NPC472541
Remote Similarity	0.6	NPC472542
Remote Similarity	0.6	NPC471124
Remote Similarity	0.5989	NPC61013
Remote Similarity	0.5979	NPC316141
Remote Similarity	0.5979	NPC248862
Remote Similarity	0.5979	NPC469529
Remote Similarity	0.5978	NPC243756
Remote Similarity	0.5969	NPC316405
Remote Similarity	0.5959	NPC470205
Remote Similarity	0.5957	NPC292265
Remote Similarity	0.5956	NPC193410
Remote Similarity	0.5954	NPC469427
Remote Similarity	0.5954	NPC242933
Remote Similarity	0.5954	NPC469426
Remote Similarity	0.5952	NPC126458
Remote Similarity	0.5952	NPC157311
Remote Similarity	0.5952	NPC231382
Remote Similarity	0.5949	NPC113099
Remote Similarity	0.5949	NPC473615
Remote Similarity	0.5947	NPC475607
Remote Similarity	0.5934	NPC63370
Remote Similarity	0.5934	NPC36836
Remote Similarity	0.5928	NPC471742
Remote Similarity	0.5926	NPC476425
Remote Similarity	0.5926	NPC242269
Remote Similarity	0.5924	NPC248117
Remote Similarity	0.5924	NPC315368
Remote Similarity	0.5922	NPC144691
Remote Similarity	0.592	NPC301760
Remote Similarity	0.5918	NPC229484
Remote Similarity	0.5918	NPC14994
Remote Similarity	0.5918	NPC181928
Remote Similarity	0.5917	NPC473962
Remote Similarity	0.5917	NPC8761
Remote Similarity	0.5917	NPC44805
Remote Similarity	0.5916	NPC260075
Remote Similarity	0.5916	NPC474081
Remote Similarity	0.5914	NPC471130
Remote Similarity	0.5912	NPC295021
Remote Similarity	0.5909	NPC470822
Remote Similarity	0.5904	NPC469915
Remote Similarity	0.5904	NPC250476
Remote Similarity	0.5899	NPC254798
Remote Similarity	0.5897	NPC259626
Remote Similarity	0.5897	NPC322621
Remote Similarity	0.5895	NPC475594
Remote Similarity	0.5893	NPC194562
Remote Similarity	0.5892	NPC88970
Remote Similarity	0.5892	NPC194881
Remote Similarity	0.5892	NPC286871
Remote Similarity	0.5892	NPC469741
Remote Similarity	0.589	NPC314192
Remote Similarity	0.5888	NPC292675
Remote Similarity	0.5871	NPC472116
Remote Similarity	0.5867	NPC141612
Remote Similarity	0.5867	NPC17273
Remote Similarity	0.5867	NPC75496
Remote Similarity	0.5867	NPC135601

Drug Structure

NPD6629 OpenBabel08211710072D 34 36 0 0 0 0 0 0 0 0999 V2000 4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 21 2 0 0 0 0 4 8 2 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 2 0 0 0 0 6 10 2 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 34 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 26 30 1 0 0 0 0 26 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009177
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.19
ALogP	0.2653
MLogP	3.44
XLogP	4.655
HDA	6
HBD	0
Rotatable Bonds	16
TPSA	53.09
RO5 Violation	1