NPASS drugs

Drug Information

Drug ID:	NPD7612
Drug Name:
Molecular Formula:	C31H41ClN4O3
Canonical SMILES:	CC(=O)N1CCC(CC1)C(=O)N(c1ccc(c(c1)Cl)C)CCCN1CCC(CC1)Cc1ccc(cc1)C(=O)N
Standard InCHI:	InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
Standard InCHIKey:	ASSJTMUEFHUKMJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7612

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	297
0.1-0.2	1992
0.2-0.3	9473
0.3-0.4	13145
0.4-0.5	4644
0.5-0.6	1182
0.6-0.7	156
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	0.7329	NPC226143
Remote Similarity	0.6994	NPC63047
Remote Similarity	0.6994	NPC475248
Remote Similarity	0.6968	NPC472245
Remote Similarity	0.6946	NPC117032
Remote Similarity	0.6937	NPC469560
Remote Similarity	0.6894	NPC130251
Remote Similarity	0.6887	NPC257490
Remote Similarity	0.6842	NPC268534
Remote Similarity	0.6832	NPC83214
Remote Similarity	0.6821	NPC161956
Remote Similarity	0.6821	NPC112373
Remote Similarity	0.6821	NPC258531
Remote Similarity	0.6818	NPC470343
Remote Similarity	0.6818	NPC472244
Remote Similarity	0.6795	NPC150863
Remote Similarity	0.6792	NPC316104
Remote Similarity	0.6792	NPC162417
Remote Similarity	0.6784	NPC477887
Remote Similarity	0.6763	NPC469741
Remote Similarity	0.6755	NPC177684
Remote Similarity	0.6755	NPC291962
Remote Similarity	0.6752	NPC314431
Remote Similarity	0.6752	NPC280807
Remote Similarity	0.675	NPC300299
Remote Similarity	0.671	NPC79698
Remote Similarity	0.6709	NPC126458
Remote Similarity	0.6708	NPC471123
Remote Similarity	0.6708	NPC325599
Remote Similarity	0.6689	NPC57051
Remote Similarity	0.6685	NPC286994
Remote Similarity	0.6667	NPC322433
Remote Similarity	0.6667	NPC103292
Remote Similarity	0.6646	NPC2823
Remote Similarity	0.6646	NPC301760
Remote Similarity	0.6645	NPC192533
Remote Similarity	0.6627	NPC473329
Remote Similarity	0.6601	NPC279385
Remote Similarity	0.6601	NPC179605
Remote Similarity	0.6584	NPC313352
Remote Similarity	0.6566	NPC469537
Remote Similarity	0.6562	NPC473962
Remote Similarity	0.6545	NPC471164
Remote Similarity	0.6516	NPC39818
Remote Similarity	0.6503	NPC291610
Remote Similarity	0.6494	NPC222029
Remote Similarity	0.6494	NPC113946
Remote Similarity	0.6491	NPC66936
Remote Similarity	0.6485	NPC472243
Remote Similarity	0.648	NPC472118
Remote Similarity	0.6478	NPC209389
Remote Similarity	0.6474	NPC254698
Remote Similarity	0.6471	NPC109787
Remote Similarity	0.6461	NPC279527
Remote Similarity	0.6461	NPC214960
Remote Similarity	0.6457	NPC276085
Remote Similarity	0.6446	NPC186284
Remote Similarity	0.6446	NPC22082
Remote Similarity	0.6429	NPC471743
Remote Similarity	0.6417	NPC141612
Remote Similarity	0.6417	NPC135601
Remote Similarity	0.6417	NPC17273
Remote Similarity	0.6409	NPC242269
Remote Similarity	0.6404	NPC472106
Remote Similarity	0.6386	NPC315051
Remote Similarity	0.6386	NPC207554
Remote Similarity	0.6384	NPC472120
Remote Similarity	0.6384	NPC472101
Remote Similarity	0.6373	NPC134657
Remote Similarity	0.637	NPC167336
Remote Similarity	0.6369	NPC478040
Remote Similarity	0.6353	NPC478039
Remote Similarity	0.6346	NPC475915
Remote Similarity	0.6343	NPC84317
Remote Similarity	0.6331	NPC136002
Remote Similarity	0.6328	NPC309531
Remote Similarity	0.6328	NPC472102
Remote Similarity	0.6322	NPC295021
Remote Similarity	0.631	NPC472241
Remote Similarity	0.6304	NPC14849
Remote Similarity	0.6301	NPC243756
Remote Similarity	0.6301	NPC154602
Remote Similarity	0.6284	NPC470548
Remote Similarity	0.6277	NPC133003
Remote Similarity	0.6271	NPC154478
Remote Similarity	0.6265	NPC316906
Remote Similarity	0.6264	NPC318183
Remote Similarity	0.6259	NPC473418
Remote Similarity	0.6258	NPC207428
Remote Similarity	0.6258	NPC53044
Remote Similarity	0.6258	NPC228515
Remote Similarity	0.6257	NPC470317
Remote Similarity	0.6257	NPC470205
Remote Similarity	0.6257	NPC189116
Remote Similarity	0.625	NPC470301
Remote Similarity	0.625	NPC252794
Remote Similarity	0.625	NPC29285
Remote Similarity	0.625	NPC471574
Remote Similarity	0.6236	NPC225319
Remote Similarity	0.6235	NPC187231
Remote Similarity	0.6235	NPC314186
Remote Similarity	0.623	NPC139085
Remote Similarity	0.623	NPC177261
Remote Similarity	0.623	NPC214626
Remote Similarity	0.623	NPC251212
Remote Similarity	0.6215	NPC104345
Remote Similarity	0.6209	NPC113099
Remote Similarity	0.6201	NPC282339
Remote Similarity	0.6201	NPC176983
Remote Similarity	0.6201	NPC99632
Remote Similarity	0.6201	NPC472117
Remote Similarity	0.6199	NPC472242
Remote Similarity	0.6196	NPC248862
Remote Similarity	0.6196	NPC328611
Remote Similarity	0.6194	NPC313449
Remote Similarity	0.6183	NPC131450
Remote Similarity	0.6183	NPC147298
Remote Similarity	0.6183	NPC182057
Remote Similarity	0.6183	NPC475094
Remote Similarity	0.618	NPC193410
Remote Similarity	0.618	NPC36495
Remote Similarity	0.6178	NPC316582
Remote Similarity	0.6175	NPC355
Remote Similarity	0.6167	NPC113056
Remote Similarity	0.6167	NPC138293
Remote Similarity	0.6146	NPC313293
Remote Similarity	0.6145	NPC248117
Remote Similarity	0.6141	NPC473743
Remote Similarity	0.6138	NPC21429
Remote Similarity	0.6124	NPC61013
Remote Similarity	0.6111	NPC194881
Remote Similarity	0.6098	NPC314098
Remote Similarity	0.6095	NPC242933
Remote Similarity	0.6092	NPC242000
Remote Similarity	0.6091	NPC34837
Remote Similarity	0.6082	NPC308197
Remote Similarity	0.608	NPC122106
Remote Similarity	0.608	NPC285381
Remote Similarity	0.6071	NPC122553
Remote Similarity	0.6067	NPC172170
Remote Similarity	0.6067	NPC55529
Remote Similarity	0.6054	NPC161861
Remote Similarity	0.6054	NPC96901
Remote Similarity	0.6045	NPC478076
Remote Similarity	0.6044	NPC471124
Remote Similarity	0.6043	NPC157583
Remote Similarity	0.6043	NPC237188
Remote Similarity	0.6041	NPC472542
Remote Similarity	0.6041	NPC472541
Remote Similarity	0.6033	NPC116961
Remote Similarity	0.6027	NPC75496
Remote Similarity	0.6022	NPC35510
Remote Similarity	0.6022	NPC253667
Remote Similarity	0.6012	NPC313850
Remote Similarity	0.601	NPC477999
Remote Similarity	0.6	NPC272458
Remote Similarity	0.6	NPC471122
Remote Similarity	0.599	NPC471663
Remote Similarity	0.599	NPC472539
Remote Similarity	0.599	NPC472540
Remote Similarity	0.599	NPC470787
Remote Similarity	0.5989	NPC21174
Remote Similarity	0.5989	NPC271797
Remote Similarity	0.5979	NPC324091
Remote Similarity	0.5978	NPC224970
Remote Similarity	0.5978	NPC167724
Remote Similarity	0.5978	NPC473484
Remote Similarity	0.5978	NPC223595
Remote Similarity	0.5978	NPC469536
Remote Similarity	0.5976	NPC287358
Remote Similarity	0.5975	NPC27833
Remote Similarity	0.5973	NPC38262
Remote Similarity	0.5968	NPC307640
Remote Similarity	0.5967	NPC201424
Remote Similarity	0.5967	NPC315368
Remote Similarity	0.5966	NPC144691
Remote Similarity	0.5962	NPC473573
Remote Similarity	0.596	NPC162440
Remote Similarity	0.5957	NPC260075
Remote Similarity	0.5957	NPC474081
Remote Similarity	0.5956	NPC471130
Remote Similarity	0.5944	NPC123241
Remote Similarity	0.5941	NPC319645
Remote Similarity	0.5939	NPC194562
Remote Similarity	0.5934	NPC286871
Remote Similarity	0.5934	NPC88970
Remote Similarity	0.5932	NPC206592
Remote Similarity	0.5924	NPC182131
Remote Similarity	0.5918	NPC471386
Remote Similarity	0.5914	NPC292265
Remote Similarity	0.5911	NPC329833
Remote Similarity	0.5907	NPC473615
Remote Similarity	0.5904	NPC475607
Remote Similarity	0.59	NPC106118
Remote Similarity	0.5897	NPC246904
Remote Similarity	0.5897	NPC128582
Remote Similarity	0.5893	NPC253476
Remote Similarity	0.589	NPC474926
Remote Similarity	0.5886	NPC469735
Remote Similarity	0.5886	NPC324445

Drug Structure

NPD7612 OpenBabel08211712022D 41 44 0 0 0 0 0 0 0 0999 V2000 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 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 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 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 -4.3301 1.5000 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 -6.0622 1.5000 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 -3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 9 2 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 24 2 0 0 0 0 6 8 2 0 0 0 0 6 24 1 0 0 0 0 7 26 2 0 0 0 0 8 26 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 34 1 0 0 0 0 15 36 1 0 0 0 0 16 34 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 29 2 0 0 0 0 23 35 1 0 0 0 0 23 37 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 36 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 38 2 0 0 0 0 31 36 1 0 0 0 0 31 39 2 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000158
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5275766
ChEBI
CAS Number

Drug Properties

Molecular Weight	552.29
ALogP	-1.995
MLogP	3.99
XLogP	5.175
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	86.95
RO5 Violation	2