NPASS drugs

Drug Information

Drug ID:	NPD7088
Drug Name:	DPC-168
Molecular Formula:	C28H36FN3O2
Canonical SMILES:	OC(=Nc1cccc(c1)C(=O)C)N[C@@H]1CCCC[C@H]1CN1CCC[C@H](C1)Cc1ccc(cc1)F
Standard InCHI:	InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
Standard InCHIKey:	ASRDPULQBHFPGU-WFIHMLKPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7088

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	153
0.1-0.2	1165
0.2-0.3	7165
0.3-0.4	12686
0.4-0.5	7502
0.5-0.6	1959
0.6-0.7	247
0.7-0.8	13
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	0.7439	NPC113056
Intermediate Similarity	0.7439	NPC138293
Intermediate Similarity	0.7192	NPC268534
Intermediate Similarity	0.719	NPC300299
Intermediate Similarity	0.7179	NPC2823
Intermediate Similarity	0.7117	NPC295021
Intermediate Similarity	0.7103	NPC226143
Intermediate Similarity	0.7086	NPC472245
Intermediate Similarity	0.7048	NPC154478
Intermediate Similarity	0.703	NPC84317
Intermediate Similarity	0.702	NPC150863
Intermediate Similarity	0.7007	NPC103292
Intermediate Similarity	0.7007	NPC257490
Remote Similarity	0.6957	NPC167336
Remote Similarity	0.6943	NPC83214
Remote Similarity	0.6939	NPC112373
Remote Similarity	0.6939	NPC161956
Remote Similarity	0.6939	NPC258531
Remote Similarity	0.6939	NPC279385
Remote Similarity	0.6939	NPC179605
Remote Similarity	0.6899	NPC207554
Remote Similarity	0.6897	NPC471743
Remote Similarity	0.6871	NPC291962
Remote Similarity	0.6871	NPC177684
Remote Similarity	0.6867	NPC192533
Remote Similarity	0.6863	NPC314431
Remote Similarity	0.6863	NPC280807
Remote Similarity	0.686	NPC472118
Remote Similarity	0.6855	NPC316202
Remote Similarity	0.6848	NPC117032
Remote Similarity	0.6821	NPC470343
Remote Similarity	0.6821	NPC472244
Remote Similarity	0.6818	NPC126458
Remote Similarity	0.6798	NPC470317
Remote Similarity	0.6797	NPC209389
Remote Similarity	0.6774	NPC207428
Remote Similarity	0.6765	NPC469741
Remote Similarity	0.6738	NPC172170
Remote Similarity	0.6733	NPC39818
Remote Similarity	0.6728	NPC136002
Remote Similarity	0.6725	NPC189116
Remote Similarity	0.6708	NPC472241
Remote Similarity	0.6688	NPC316104
Remote Similarity	0.6688	NPC162417
Remote Similarity	0.6667	NPC322433
Remote Similarity	0.6667	NPC313293
Remote Similarity	0.6667	NPC119326
Remote Similarity	0.6667	NPC472121
Remote Similarity	0.6667	NPC314287
Remote Similarity	0.6646	NPC478039
Remote Similarity	0.6646	NPC324445
Remote Similarity	0.6629	NPC292265
Remote Similarity	0.6629	NPC318183
Remote Similarity	0.6623	NPC72473
Remote Similarity	0.6623	NPC307437
Remote Similarity	0.6623	NPC58827
Remote Similarity	0.6588	NPC222029
Remote Similarity	0.6585	NPC472242
Remote Similarity	0.6584	NPC472243
Remote Similarity	0.6573	NPC474081
Remote Similarity	0.6564	NPC478040
Remote Similarity	0.6558	NPC477937
Remote Similarity	0.6552	NPC214960
Remote Similarity	0.6552	NPC279527
Remote Similarity	0.6545	NPC470579
Remote Similarity	0.6543	NPC471574
Remote Similarity	0.6543	NPC471164
Remote Similarity	0.6536	NPC474041
Remote Similarity	0.6517	NPC475607
Remote Similarity	0.6512	NPC472102
Remote Similarity	0.6512	NPC309531
Remote Similarity	0.6497	NPC316746
Remote Similarity	0.6494	NPC471130
Remote Similarity	0.6494	NPC79698
Remote Similarity	0.649	NPC27833
Remote Similarity	0.6486	NPC471196
Remote Similarity	0.6486	NPC471195
Remote Similarity	0.6484	NPC21429
Remote Similarity	0.6481	NPC130251
Remote Similarity	0.648	NPC14849
Remote Similarity	0.6478	NPC313352
Remote Similarity	0.6471	NPC254698
Remote Similarity	0.6467	NPC300596
Remote Similarity	0.6467	NPC237649
Remote Similarity	0.6461	NPC475594
Remote Similarity	0.6456	NPC53044
Remote Similarity	0.6456	NPC40364
Remote Similarity	0.6455	NPC472541
Remote Similarity	0.6455	NPC472542
Remote Similarity	0.6454	NPC474430
Remote Similarity	0.6453	NPC36495
Remote Similarity	0.6447	NPC475915
Remote Similarity	0.6444	NPC475761
Remote Similarity	0.6433	NPC194562
Remote Similarity	0.6429	NPC473329
Remote Similarity	0.6424	NPC314186
Remote Similarity	0.641	NPC472538
Remote Similarity	0.6402	NPC470787
Remote Similarity	0.6402	NPC472540
Remote Similarity	0.6402	NPC472539
Remote Similarity	0.6387	NPC106118
Remote Similarity	0.6383	NPC291610
Remote Similarity	0.6379	NPC99632
Remote Similarity	0.6379	NPC88970
Remote Similarity	0.6379	NPC282339
Remote Similarity	0.6377	NPC471320
Remote Similarity	0.6377	NPC471319
Remote Similarity	0.6369	NPC248862
Remote Similarity	0.6369	NPC328611
Remote Similarity	0.6369	NPC109787
Remote Similarity	0.6359	NPC225400
Remote Similarity	0.6358	NPC276085
Remote Similarity	0.6358	NPC132636
Remote Similarity	0.6358	NPC122553
Remote Similarity	0.6354	NPC147298
Remote Similarity	0.6354	NPC182057
Remote Similarity	0.6354	NPC131450
Remote Similarity	0.6352	NPC473962
Remote Similarity	0.6343	NPC21174
Remote Similarity	0.6343	NPC271797
Remote Similarity	0.6339	NPC470205
Remote Similarity	0.6335	NPC34837
Remote Similarity	0.6328	NPC475248
Remote Similarity	0.6328	NPC63047
Remote Similarity	0.6327	NPC470786
Remote Similarity	0.6327	NPC471155
Remote Similarity	0.6325	NPC314114
Remote Similarity	0.6323	NPC285394
Remote Similarity	0.6322	NPC27904
Remote Similarity	0.6319	NPC469560
Remote Similarity	0.6304	NPC108339
Remote Similarity	0.6294	NPC270241
Remote Similarity	0.6294	NPC66936
Remote Similarity	0.628	NPC315051
Remote Similarity	0.6273	NPC253476
Remote Similarity	0.627	NPC133003
Remote Similarity	0.6264	NPC193410
Remote Similarity	0.6264	NPC475094
Remote Similarity	0.6257	NPC355
Remote Similarity	0.625	NPC264580
Remote Similarity	0.6243	NPC63370
Remote Similarity	0.6243	NPC272458
Remote Similarity	0.6243	NPC36836
Remote Similarity	0.6242	NPC301760
Remote Similarity	0.6242	NPC252794
Remote Similarity	0.6242	NPC22082
Remote Similarity	0.6242	NPC186284
Remote Similarity	0.6242	NPC57051
Remote Similarity	0.6237	NPC135601
Remote Similarity	0.6237	NPC141612
Remote Similarity	0.6237	NPC17273
Remote Similarity	0.6236	NPC223595
Remote Similarity	0.6236	NPC224970
Remote Similarity	0.6236	NPC167724
Remote Similarity	0.6235	NPC144691
Remote Similarity	0.6232	NPC291070
Remote Similarity	0.6232	NPC246757
Remote Similarity	0.623	NPC286994
Remote Similarity	0.623	NPC475685
Remote Similarity	0.6229	NPC248117
Remote Similarity	0.6222	NPC242269
Remote Similarity	0.6216	NPC471742
Remote Similarity	0.6215	NPC52059
Remote Similarity	0.6215	NPC470069
Remote Similarity	0.6213	NPC254798
Remote Similarity	0.6209	NPC157583
Remote Similarity	0.6207	NPC61013
Remote Similarity	0.6207	NPC104345
Remote Similarity	0.6203	NPC478079
Remote Similarity	0.6196	NPC471123
Remote Similarity	0.6193	NPC176983
Remote Similarity	0.619	NPC313850
Remote Similarity	0.6188	NPC470548
Remote Similarity	0.6185	NPC114808
Remote Similarity	0.6185	NPC473297
Remote Similarity	0.6183	NPC476341
Remote Similarity	0.6178	NPC474926
Remote Similarity	0.6173	NPC474473
Remote Similarity	0.6168	NPC469537
Remote Similarity	0.6159	NPC287358
Remote Similarity	0.6159	NPC288232
Remote Similarity	0.6154	NPC264589
Remote Similarity	0.6149	NPC194857
Remote Similarity	0.6149	NPC32858
Remote Similarity	0.6145	NPC43477
Remote Similarity	0.6145	NPC473484
Remote Similarity	0.6144	NPC220698
Remote Similarity	0.6144	NPC229353
Remote Similarity	0.6141	NPC88110
Remote Similarity	0.6138	NPC324091
Remote Similarity	0.6138	NPC473418
Remote Similarity	0.6133	NPC177261
Remote Similarity	0.6131	NPC472103
Remote Similarity	0.6129	NPC71684
Remote Similarity	0.6125	NPC477432
Remote Similarity	0.6124	NPC472106
Remote Similarity	0.6121	NPC153007
Remote Similarity	0.6114	NPC113946
Remote Similarity	0.6114	NPC153694
Remote Similarity	0.6114	NPC211525

Drug Structure

NPD7088 OpenBabel08211711362D 36 39 0 0 1 0 0 0 0 0999 V2000 -6.0622 -1.5000 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 0.8660 -1.5000 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 2.5981 3.5000 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 -4.3301 -2.5000 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 -0.0000 -1.0000 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 3.4641 -0.0000 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 3.4641 -1.0000 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 4.3301 1.5000 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 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 1 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 0.8660 0.5000 0.0000 C 0 0 1 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 0.0000 0.0000 0.0000 C 0 0 2 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 4.3301 -2.5000 0.0000 F 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 -0.8660 0.5000 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 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 22 1 0 0 0 0 7 24 1 0 0 0 0 8 23 1 0 0 0 0 9 26 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 25 2 0 0 0 0 14 25 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 33 2 0 0 0 0 22 16 1 1 0 0 0 24 19 1 6 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 1 0 0 0 28 30 2 3 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 31 35 1 0 0 0 0 34 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014301
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	465.28
ALogP	-0.7829
MLogP	3.88
XLogP	7.129
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	64.93
RO5 Violation	1