NPASS drugs

Drug Information

Drug ID:	NPD7596
Drug Name:
Molecular Formula:	C31H37NO4
Canonical SMILES:	OC(=O)CC[C@H](N=C(CCCCCCc1ccccc1)O)Cc1ccc(cc1)OCc1ccccc1
Standard InCHI:	InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
Standard InCHIKey:	KWLUIYFCMHKLKY-NDEPHWFRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7596

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	108
0.1-0.2	734
0.2-0.3	2225
0.3-0.4	7505
0.4-0.5	5381
0.5-0.6	6489
0.6-0.7	8126
0.7-0.8	312
0.8-0.85	8
0.85-0.9	2
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
High Similarity	0.8963	NPC470392
High Similarity	0.8776	NPC56635
Intermediate Similarity	0.8299	NPC132771
Intermediate Similarity	0.8286	NPC244866
Intermediate Similarity	0.8106	NPC51345
Intermediate Similarity	0.8074	NPC263835
Intermediate Similarity	0.8041	NPC247298
Intermediate Similarity	0.8039	NPC207675
Intermediate Similarity	0.8039	NPC212699
Intermediate Similarity	0.8	NPC296712
Intermediate Similarity	0.7987	NPC313414
Intermediate Similarity	0.7958	NPC45191
Intermediate Similarity	0.7943	NPC325651
Intermediate Similarity	0.7933	NPC245974
Intermediate Similarity	0.7891	NPC212850
Intermediate Similarity	0.7891	NPC83289
Intermediate Similarity	0.7891	NPC189724
Intermediate Similarity	0.7877	NPC471316
Intermediate Similarity	0.7868	NPC43275
Intermediate Similarity	0.7834	NPC67080
Intermediate Similarity	0.7823	NPC282087
Intermediate Similarity	0.7823	NPC259800
Intermediate Similarity	0.7823	NPC318984
Intermediate Similarity	0.7823	NPC241086
Intermediate Similarity	0.7823	NPC318028
Intermediate Similarity	0.7823	NPC328137
Intermediate Similarity	0.7823	NPC317741
Intermediate Similarity	0.7786	NPC4974
Intermediate Similarity	0.7778	NPC471953
Intermediate Similarity	0.777	NPC471314
Intermediate Similarity	0.777	NPC471315
Intermediate Similarity	0.7737	NPC264976
Intermediate Similarity	0.7737	NPC319950
Intermediate Similarity	0.7724	NPC169766
Intermediate Similarity	0.7708	NPC326966
Intermediate Similarity	0.7703	NPC326860
Intermediate Similarity	0.7703	NPC197239
Intermediate Similarity	0.7698	NPC474862
Intermediate Similarity	0.7676	NPC476353
Intermediate Similarity	0.7669	NPC164608
Intermediate Similarity	0.766	NPC95733
Intermediate Similarity	0.766	NPC62101
Intermediate Similarity	0.7651	NPC91953
Intermediate Similarity	0.7647	NPC64140
Intermediate Similarity	0.7647	NPC174122
Intermediate Similarity	0.7643	NPC287757
Intermediate Similarity	0.7643	NPC319320
Intermediate Similarity	0.7632	NPC17760
Intermediate Similarity	0.7619	NPC6570
Intermediate Similarity	0.7613	NPC478189
Intermediate Similarity	0.7609	NPC256369
Intermediate Similarity	0.7606	NPC29477
Intermediate Similarity	0.7589	NPC211218
Intermediate Similarity	0.7588	NPC234069
Intermediate Similarity	0.7584	NPC197921
Intermediate Similarity	0.7578	NPC473502
Intermediate Similarity	0.7571	NPC27581
Intermediate Similarity	0.7571	NPC142577
Intermediate Similarity	0.7569	NPC478147
Intermediate Similarity	0.7554	NPC53596
Intermediate Similarity	0.7554	NPC471308
Intermediate Similarity	0.7554	NPC289330
Intermediate Similarity	0.7554	NPC17388
Intermediate Similarity	0.7554	NPC160120
Intermediate Similarity	0.7552	NPC210950
Intermediate Similarity	0.7552	NPC199738
Intermediate Similarity	0.7548	NPC182119
Intermediate Similarity	0.7535	NPC89630
Intermediate Similarity	0.7532	NPC324081
Intermediate Similarity	0.7517	NPC241354
Intermediate Similarity	0.75	NPC6913
Intermediate Similarity	0.7485	NPC269383
Intermediate Similarity	0.7485	NPC151030
Intermediate Similarity	0.7485	NPC32064
Intermediate Similarity	0.7483	NPC105541
Intermediate Similarity	0.7468	NPC187028
Intermediate Similarity	0.7468	NPC10221
Intermediate Similarity	0.7468	NPC305700
Intermediate Similarity	0.7468	NPC140915
Intermediate Similarity	0.7468	NPC18249
Intermediate Similarity	0.7468	NPC197741
Intermediate Similarity	0.7466	NPC114102
Intermediate Similarity	0.7464	NPC311737
Intermediate Similarity	0.7464	NPC38458
Intermediate Similarity	0.7453	NPC471394
Intermediate Similarity	0.7453	NPC293164
Intermediate Similarity	0.7417	NPC469360
Intermediate Similarity	0.7415	NPC328070
Intermediate Similarity	0.7415	NPC274732
Intermediate Similarity	0.7412	NPC315542
Intermediate Similarity	0.7412	NPC138083
Intermediate Similarity	0.741	NPC293424
Intermediate Similarity	0.741	NPC88378
Intermediate Similarity	0.741	NPC211713
Intermediate Similarity	0.7407	NPC254700
Intermediate Similarity	0.7407	NPC71205
Intermediate Similarity	0.7403	NPC9373
Intermediate Similarity	0.7397	NPC238309
Intermediate Similarity	0.7396	NPC469831
Intermediate Similarity	0.7391	NPC82963
Intermediate Similarity	0.7388	NPC234639
Intermediate Similarity	0.7379	NPC251571
Intermediate Similarity	0.7378	NPC196091
Intermediate Similarity	0.7372	NPC471032
Intermediate Similarity	0.7372	NPC470935
Intermediate Similarity	0.7368	NPC276120
Intermediate Similarity	0.7361	NPC124776
Intermediate Similarity	0.7353	NPC469829
Intermediate Similarity	0.7349	NPC159767
Intermediate Similarity	0.7349	NPC155506
Intermediate Similarity	0.7347	NPC275538
Intermediate Similarity	0.7346	NPC472923
Intermediate Similarity	0.7333	NPC106606
Intermediate Similarity	0.7329	NPC2596
Intermediate Similarity	0.7324	NPC160493
Intermediate Similarity	0.7321	NPC475421
Intermediate Similarity	0.7319	NPC303370
Intermediate Similarity	0.7317	NPC186617
Intermediate Similarity	0.731	NPC474476
Intermediate Similarity	0.731	NPC301713
Intermediate Similarity	0.7305	NPC321133
Intermediate Similarity	0.7299	NPC109241
Intermediate Similarity	0.7299	NPC26524
Intermediate Similarity	0.7297	NPC214869
Intermediate Similarity	0.729	NPC5462
Intermediate Similarity	0.7289	NPC49315
Intermediate Similarity	0.7285	NPC322526
Intermediate Similarity	0.7279	NPC195749
Intermediate Similarity	0.7279	NPC52029
Intermediate Similarity	0.7279	NPC166837
Intermediate Similarity	0.7279	NPC35961
Intermediate Similarity	0.7278	NPC134413
Intermediate Similarity	0.7278	NPC263507
Intermediate Similarity	0.7278	NPC45112
Intermediate Similarity	0.7278	NPC271958
Intermediate Similarity	0.7273	NPC63628
Intermediate Similarity	0.7273	NPC473693
Intermediate Similarity	0.7273	NPC178466
Intermediate Similarity	0.7273	NPC471568
Intermediate Similarity	0.7267	NPC196708
Intermediate Similarity	0.7266	NPC19290
Intermediate Similarity	0.7266	NPC128249
Intermediate Similarity	0.7261	NPC470019
Intermediate Similarity	0.7261	NPC153644
Intermediate Similarity	0.7259	NPC259554
Intermediate Similarity	0.7241	NPC137416
Intermediate Similarity	0.723	NPC2989
Intermediate Similarity	0.7225	NPC469830
Intermediate Similarity	0.7222	NPC473942
Intermediate Similarity	0.7222	NPC255253
Intermediate Similarity	0.7219	NPC473055
Intermediate Similarity	0.7219	NPC473052
Intermediate Similarity	0.7218	NPC473855
Intermediate Similarity	0.7215	NPC114659
Intermediate Similarity	0.7215	NPC258222
Intermediate Similarity	0.7215	NPC139699
Intermediate Similarity	0.7211	NPC226661
Intermediate Similarity	0.7211	NPC155838
Intermediate Similarity	0.7208	NPC222039
Intermediate Similarity	0.7208	NPC100478
Intermediate Similarity	0.7206	NPC474149
Intermediate Similarity	0.72	NPC473378
Intermediate Similarity	0.72	NPC473407
Intermediate Similarity	0.7197	NPC277857
Intermediate Similarity	0.7197	NPC115144
Intermediate Similarity	0.7194	NPC317254
Intermediate Similarity	0.7194	NPC296526
Intermediate Similarity	0.7193	NPC470112
Intermediate Similarity	0.7193	NPC470903
Intermediate Similarity	0.7193	NPC167763
Intermediate Similarity	0.719	NPC265335
Intermediate Similarity	0.7188	NPC58661
Intermediate Similarity	0.7185	NPC24101
Intermediate Similarity	0.7185	NPC96224
Intermediate Similarity	0.7185	NPC31274
Intermediate Similarity	0.7183	NPC474874
Intermediate Similarity	0.7183	NPC31314
Intermediate Similarity	0.7183	NPC190663
Intermediate Similarity	0.7179	NPC160378
Intermediate Similarity	0.7174	NPC309808
Intermediate Similarity	0.7172	NPC221798
Intermediate Similarity	0.7171	NPC14600
Intermediate Similarity	0.7171	NPC204848
Intermediate Similarity	0.7171	NPC471201
Intermediate Similarity	0.7171	NPC312770
Intermediate Similarity	0.7171	NPC160607
Intermediate Similarity	0.7171	NPC41473
Intermediate Similarity	0.717	NPC47672
Intermediate Similarity	0.7164	NPC1065
Intermediate Similarity	0.7161	NPC81026
Intermediate Similarity	0.7152	NPC68779
Intermediate Similarity	0.7152	NPC294516
Intermediate Similarity	0.7152	NPC176814
Intermediate Similarity	0.7152	NPC300776
Intermediate Similarity	0.7152	NPC233702
Intermediate Similarity	0.7152	NPC5310
Intermediate Similarity	0.7152	NPC107938
Intermediate Similarity	0.7152	NPC4982
Intermediate Similarity	0.7143	NPC204546
Intermediate Similarity	0.7143	NPC106551

Drug Structure

NPD7596 OpenBabel08211712022D 38 40 0 0 1 0 0 0 0 0999 V2000 -5.1962 1.0000 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 -4.3301 -3.5000 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 -5.1962 0.0000 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 -3.0000 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 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 -5.1962 -2.0000 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 3.4641 -0.0000 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 -5.1962 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 -0.8660 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 -0.8660 -0.5000 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 -0.8660 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 1.7321 -0.0000 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 -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 -2.5981 2.5000 0.0000 C 0 0 1 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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 27 2 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 26 2 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 20 29 2 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 36 1 0 0 0 0 28 19 1 1 0 0 0 28 32 1 0 0 0 0 29 36 1 0 0 0 0 30 32 2 3 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 33 37 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018009
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	446400
ChEBI
CAS Number

Drug Properties

Molecular Weight	487.27
ALogP	-1.872
MLogP	4.32
XLogP	11.231
HDA	4
HBD	2
Rotatable Bonds	18
TPSA	79.12
RO5 Violation	2