NPASS drugs

Drug Information

Drug ID:	NPD7735
Drug Name:
Molecular Formula:	C32H44N4O3
Canonical SMILES:	CCCC(C(=O)N(CCCC1CCN(CC1)CC(=O)N1c2ccccc2N=C(c2c1cccc2)O)CC)(C)C
Standard InCHI:	InChI=1S/C32H44N4O3/c1-5-19-32(3,4)31(39)35(6-2)20-11-12-24-17-21-34(22-18-24)23-29(37)36-27-15-9-7-13-25(27)30(38)33-26-14-8-10-16-28(26)36/h7-10,13-16,24H,5-6,11-12,17-23H2,1-4H3,(H,33,38)
Standard InCHIKey:	LOAZWNRCWBWKAC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7735

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	194
0.1-0.2	1123
0.2-0.3	6964
0.3-0.4	12213
0.4-0.5	6863
0.5-0.6	2846
0.6-0.7	666
0.7-0.8	20
0.8-0.85	1
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	0.8431	NPC254798
Intermediate Similarity	0.7866	NPC289776
Intermediate Similarity	0.7866	NPC191863
Intermediate Similarity	0.7866	NPC133470
Intermediate Similarity	0.7665	NPC471130
Intermediate Similarity	0.7651	NPC88970
Intermediate Similarity	0.7532	NPC184437
Intermediate Similarity	0.75	NPC471132
Intermediate Similarity	0.7457	NPC471743
Intermediate Similarity	0.7396	NPC189116
Intermediate Similarity	0.7278	NPC27904
Intermediate Similarity	0.7179	NPC476687
Intermediate Similarity	0.7179	NPC476689
Intermediate Similarity	0.7179	NPC476685
Intermediate Similarity	0.7135	NPC476231
Intermediate Similarity	0.7118	NPC471122
Intermediate Similarity	0.7059	NPC104345
Intermediate Similarity	0.7052	NPC471124
Intermediate Similarity	0.7032	NPC476950
Intermediate Similarity	0.7017	NPC471742
Intermediate Similarity	0.7006	NPC288445
Remote Similarity	0.6961	NPC243058
Remote Similarity	0.6923	NPC203635
Remote Similarity	0.6914	NPC472114
Remote Similarity	0.6914	NPC182131
Remote Similarity	0.6914	NPC472115
Remote Similarity	0.6914	NPC278887
Remote Similarity	0.6894	NPC325599
Remote Similarity	0.6887	NPC470546
Remote Similarity	0.6882	NPC92803
Remote Similarity	0.6878	NPC472542
Remote Similarity	0.6878	NPC472541
Remote Similarity	0.6865	NPC18890
Remote Similarity	0.6848	NPC90415
Remote Similarity	0.6833	NPC219848
Remote Similarity	0.6825	NPC470787
Remote Similarity	0.6825	NPC472540
Remote Similarity	0.6825	NPC472539
Remote Similarity	0.6821	NPC470545
Remote Similarity	0.6798	NPC474896
Remote Similarity	0.6796	NPC256268
Remote Similarity	0.6793	NPC307396
Remote Similarity	0.6792	NPC231382
Remote Similarity	0.6782	NPC68650
Remote Similarity	0.6776	NPC470317
Remote Similarity	0.6765	NPC66936
Remote Similarity	0.6765	NPC31097
Remote Similarity	0.6757	NPC94752
Remote Similarity	0.6755	NPC470544
Remote Similarity	0.6752	NPC250476
Remote Similarity	0.675	NPC53044
Remote Similarity	0.6747	NPC308197
Remote Similarity	0.6743	NPC472117
Remote Similarity	0.6742	NPC469915
Remote Similarity	0.6738	NPC313293
Remote Similarity	0.6727	NPC22082
Remote Similarity	0.6727	NPC186284
Remote Similarity	0.6722	NPC469938
Remote Similarity	0.6704	NPC355
Remote Similarity	0.6702	NPC473763
Remote Similarity	0.6702	NPC117244
Remote Similarity	0.6701	NPC311357
Remote Similarity	0.6701	NPC471436
Remote Similarity	0.6667	NPC220698
Remote Similarity	0.6667	NPC272174
Remote Similarity	0.6667	NPC39822
Remote Similarity	0.6667	NPC473322
Remote Similarity	0.6667	NPC315051
Remote Similarity	0.6649	NPC471944
Remote Similarity	0.6649	NPC471195
Remote Similarity	0.6649	NPC470003
Remote Similarity	0.6649	NPC471196
Remote Similarity	0.6648	NPC474081
Remote Similarity	0.6647	NPC300596
Remote Similarity	0.6647	NPC237649
Remote Similarity	0.6647	NPC242000
Remote Similarity	0.6646	NPC257390
Remote Similarity	0.6645	NPC71684
Remote Similarity	0.663	NPC470548
Remote Similarity	0.6629	NPC276085
Remote Similarity	0.6627	NPC470301
Remote Similarity	0.6612	NPC248462
Remote Similarity	0.6611	NPC158129
Remote Similarity	0.661	NPC476118
Remote Similarity	0.6609	NPC29285
Remote Similarity	0.6608	NPC233702
Remote Similarity	0.6593	NPC475607
Remote Similarity	0.6582	NPC295548
Remote Similarity	0.6571	NPC153694
Remote Similarity	0.6571	NPC211525
Remote Similarity	0.6568	NPC16188
Remote Similarity	0.6566	NPC471155
Remote Similarity	0.6566	NPC472538
Remote Similarity	0.6564	NPC474473
Remote Similarity	0.6562	NPC469666
Remote Similarity	0.6561	NPC174629
Remote Similarity	0.6557	NPC28848
Remote Similarity	0.6557	NPC14325
Remote Similarity	0.6554	NPC472101
Remote Similarity	0.6554	NPC472120
Remote Similarity	0.6538	NPC475594
Remote Similarity	0.6538	NPC279871
Remote Similarity	0.6536	NPC239357
Remote Similarity	0.6536	NPC147957
Remote Similarity	0.6535	NPC471663
Remote Similarity	0.6535	NPC471741
Remote Similarity	0.6533	NPC270241
Remote Similarity	0.6527	NPC43477
Remote Similarity	0.6522	NPC475761
Remote Similarity	0.6522	NPC226662
Remote Similarity	0.6515	NPC225400
Remote Similarity	0.6514	NPC84317
Remote Similarity	0.6506	NPC153007
Remote Similarity	0.65	NPC33507
Remote Similarity	0.6497	NPC309531
Remote Similarity	0.6497	NPC143457
Remote Similarity	0.6497	NPC322644
Remote Similarity	0.6497	NPC472102
Remote Similarity	0.6495	NPC474916
Remote Similarity	0.6494	NPC192209
Remote Similarity	0.6492	NPC204970
Remote Similarity	0.6491	NPC212799
Remote Similarity	0.6489	NPC291759
Remote Similarity	0.6489	NPC478077
Remote Similarity	0.6486	NPC15840
Remote Similarity	0.6486	NPC37584
Remote Similarity	0.6484	NPC96901
Remote Similarity	0.6482	NPC470786
Remote Similarity	0.6481	NPC255447
Remote Similarity	0.648	NPC472106
Remote Similarity	0.6477	NPC222029
Remote Similarity	0.6474	NPC154602
Remote Similarity	0.6471	NPC472294
Remote Similarity	0.6467	NPC476989
Remote Similarity	0.6467	NPC472243
Remote Similarity	0.6463	NPC253476
Remote Similarity	0.6461	NPC194881
Remote Similarity	0.646	NPC111428
Remote Similarity	0.6452	NPC475962
Remote Similarity	0.6447	NPC276949
Remote Similarity	0.6447	NPC296163
Remote Similarity	0.6447	NPC35850
Remote Similarity	0.6446	NPC122553
Remote Similarity	0.6444	NPC98187
Remote Similarity	0.6441	NPC148468
Remote Similarity	0.6441	NPC310403
Remote Similarity	0.6441	NPC263709
Remote Similarity	0.6441	NPC36495
Remote Similarity	0.6441	NPC97380
Remote Similarity	0.6441	NPC243673
Remote Similarity	0.6441	NPC63210
Remote Similarity	0.644	NPC129909
Remote Similarity	0.644	NPC276430
Remote Similarity	0.6437	NPC117032
Remote Similarity	0.6436	NPC133591
Remote Similarity	0.6432	NPC194671
Remote Similarity	0.6432	NPC269750
Remote Similarity	0.6432	NPC474041
Remote Similarity	0.6425	NPC204867
Remote Similarity	0.6416	NPC144691
Remote Similarity	0.6413	NPC134586
Remote Similarity	0.641	NPC212213
Remote Similarity	0.6407	NPC469560
Remote Similarity	0.6398	NPC166169
Remote Similarity	0.6393	NPC139085
Remote Similarity	0.6393	NPC161861
Remote Similarity	0.6393	NPC214626
Remote Similarity	0.6393	NPC251212
Remote Similarity	0.639	NPC322064
Remote Similarity	0.6389	NPC52059
Remote Similarity	0.6389	NPC470069
Remote Similarity	0.6387	NPC22689
Remote Similarity	0.6387	NPC105055
Remote Similarity	0.6387	NPC313449
Remote Similarity	0.6386	NPC127741
Remote Similarity	0.6386	NPC471123
Remote Similarity	0.6384	NPC299594
Remote Similarity	0.6384	NPC113946
Remote Similarity	0.6382	NPC314648
Remote Similarity	0.638	NPC314098
Remote Similarity	0.6379	NPC202198
Remote Similarity	0.6378	NPC211997
Remote Similarity	0.6378	NPC64436
Remote Similarity	0.6378	NPC313421
Remote Similarity	0.6377	NPC313804
Remote Similarity	0.6377	NPC315804
Remote Similarity	0.6375	NPC325013
Remote Similarity	0.6375	NPC101719
Remote Similarity	0.6374	NPC311658
Remote Similarity	0.6374	NPC40234
Remote Similarity	0.6369	NPC204156
Remote Similarity	0.6369	NPC471053
Remote Similarity	0.6369	NPC471052
Remote Similarity	0.6369	NPC471051
Remote Similarity	0.6369	NPC176983
Remote Similarity	0.6364	NPC113626
Remote Similarity	0.6358	NPC473491
Remote Similarity	0.6358	NPC150863
Remote Similarity	0.6355	NPC477516
Remote Similarity	0.6354	NPC294516

Drug Structure

NPD7735 OpenBabel08211712032D 40 43 0 0 1 0 0 0 0 0999 V2000 12.5395 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8074 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3074 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5395 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8074 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6734 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -2.1623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4888 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8074 -0.6623 0.0000 C 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 4.7452 -1.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 -2.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -2.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 1.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 19 1 0 0 0 0 6 35 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 14 26 2 0 0 0 0 15 27 2 0 0 0 0 16 28 2 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 32 1 0 0 0 0 20 35 1 0 0 0 0 21 34 1 0 0 0 0 22 34 1 0 0 0 0 23 29 1 0 0 0 0 23 34 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 27 36 1 0 0 0 0 28 36 1 0 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 30 33 2 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 39 2 0 0 0 0 38 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000112
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10030021
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.34
ALogP	-1.3269
MLogP	4.21
XLogP	6.806
HDA	7
HBD	1
Rotatable Bonds	17
TPSA	76.45
RO5 Violation	2