NPASS drugs

Drug Information

Drug ID:	NPD7920
Drug Name:	Squalamine
Molecular Formula:	C34H65N3O5S
Canonical SMILES:	NCCCCNCCCN[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)OS(=O)(=O)O)C)C)O)C
Standard InCHI:	InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1
Standard InCHIKey:	UIRKNQLZZXALBI-MSVGPLKSSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7920

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	72
0.1-0.2	1562
0.2-0.3	14892
0.3-0.4	8143
0.4-0.5	4805
0.5-0.6	1234
0.6-0.7	166
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	5

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	1.0	NPC473537
High Similarity	0.989	NPC252564
High Similarity	0.989	NPC475249
High Similarity	0.9783	NPC201712
High Similarity	0.9677	NPC475518
High Similarity	0.9	NPC473994
Intermediate Similarity	0.787	NPC124358
Intermediate Similarity	0.7812	NPC21035
Intermediate Similarity	0.7768	NPC475340
Intermediate Similarity	0.7553	NPC109533
Intermediate Similarity	0.7451	NPC174117
Intermediate Similarity	0.7451	NPC155985
Intermediate Similarity	0.7091	NPC8009
Intermediate Similarity	0.7091	NPC83047
Intermediate Similarity	0.7091	NPC267217
Intermediate Similarity	0.7091	NPC48127
Remote Similarity	0.6981	NPC292819
Remote Similarity	0.6961	NPC323156
Remote Similarity	0.6903	NPC139778
Remote Similarity	0.6897	NPC476955
Remote Similarity	0.6893	NPC312637
Remote Similarity	0.6863	NPC283751
Remote Similarity	0.6822	NPC474164
Remote Similarity	0.6774	NPC478103
Remote Similarity	0.6765	NPC320478
Remote Similarity	0.6731	NPC247891
Remote Similarity	0.6731	NPC133995
Remote Similarity	0.6731	NPC159390
Remote Similarity	0.6729	NPC476903
Remote Similarity	0.6727	NPC176012
Remote Similarity	0.6726	NPC159367
Remote Similarity	0.6696	NPC66862
Remote Similarity	0.6667	NPC470593
Remote Similarity	0.6667	NPC192456
Remote Similarity	0.6667	NPC323958
Remote Similarity	0.6667	NPC470594
Remote Similarity	0.6637	NPC244982
Remote Similarity	0.6637	NPC476756
Remote Similarity	0.6635	NPC135005
Remote Similarity	0.6632	NPC478130
Remote Similarity	0.6609	NPC72753
Remote Similarity	0.6607	NPC470596
Remote Similarity	0.6574	NPC289140
Remote Similarity	0.6562	NPC477002
Remote Similarity	0.6545	NPC135799
Remote Similarity	0.6538	NPC317363
Remote Similarity	0.6496	NPC476498
Remote Similarity	0.6495	NPC477602
Remote Similarity	0.6495	NPC473916
Remote Similarity	0.6495	NPC477601
Remote Similarity	0.6495	NPC25110
Remote Similarity	0.6491	NPC46981
Remote Similarity	0.6484	NPC469970
Remote Similarity	0.6471	NPC175419
Remote Similarity	0.6455	NPC220111
Remote Similarity	0.6444	NPC114891
Remote Similarity	0.6435	NPC470595
Remote Similarity	0.6429	NPC470592
Remote Similarity	0.6413	NPC142712
Remote Similarity	0.641	NPC474459
Remote Similarity	0.6393	NPC96080
Remote Similarity	0.6393	NPC99905
Remote Similarity	0.6393	NPC208118
Remote Similarity	0.6387	NPC476499
Remote Similarity	0.6383	NPC66407
Remote Similarity	0.6383	NPC107919
Remote Similarity	0.6383	NPC124384
Remote Similarity	0.6379	NPC85001
Remote Similarity	0.6379	NPC253645
Remote Similarity	0.6379	NPC147835
Remote Similarity	0.6379	NPC95920
Remote Similarity	0.6374	NPC53276
Remote Similarity	0.6373	NPC323180
Remote Similarity	0.6372	NPC241879
Remote Similarity	0.6364	NPC475887
Remote Similarity	0.6356	NPC474452
Remote Similarity	0.6348	NPC317534
Remote Similarity	0.6346	NPC119633
Remote Similarity	0.6346	NPC171698
Remote Similarity	0.6346	NPC321340
Remote Similarity	0.6346	NPC270957
Remote Similarity	0.6344	NPC473230
Remote Similarity	0.6344	NPC48079
Remote Similarity	0.6344	NPC475884
Remote Similarity	0.6339	NPC118275
Remote Similarity	0.6333	NPC71460
Remote Similarity	0.6333	NPC148174
Remote Similarity	0.6333	NPC476502
Remote Similarity	0.6333	NPC218585
Remote Similarity	0.6325	NPC472313
Remote Similarity	0.6325	NPC287764
Remote Similarity	0.6316	NPC232925
Remote Similarity	0.6316	NPC192192
Remote Similarity	0.6316	NPC251201
Remote Similarity	0.6316	NPC63588
Remote Similarity	0.6304	NPC474380
Remote Similarity	0.6304	NPC473276
Remote Similarity	0.6304	NPC41577
Remote Similarity	0.6304	NPC477603
Remote Similarity	0.6277	NPC472741
Remote Similarity	0.6277	NPC271640
Remote Similarity	0.6271	NPC79238
Remote Similarity	0.6262	NPC84171
Remote Similarity	0.6261	NPC55462
Remote Similarity	0.625	NPC470071
Remote Similarity	0.625	NPC252182
Remote Similarity	0.625	NPC187471
Remote Similarity	0.625	NPC1340
Remote Similarity	0.625	NPC109457
Remote Similarity	0.625	NPC100586
Remote Similarity	0.625	NPC127094
Remote Similarity	0.625	NPC157422
Remote Similarity	0.6237	NPC44122
Remote Similarity	0.6214	NPC246956
Remote Similarity	0.6211	NPC254037
Remote Similarity	0.6211	NPC299948
Remote Similarity	0.6211	NPC470830
Remote Similarity	0.6211	NPC477820
Remote Similarity	0.6211	NPC245223
Remote Similarity	0.6211	NPC241085
Remote Similarity	0.6211	NPC129829
Remote Similarity	0.6207	NPC478053
Remote Similarity	0.62	NPC329117
Remote Similarity	0.6198	NPC165396
Remote Similarity	0.6196	NPC167995
Remote Similarity	0.6196	NPC281540
Remote Similarity	0.6196	NPC159654
Remote Similarity	0.6196	NPC118937
Remote Similarity	0.6196	NPC69149
Remote Similarity	0.6186	NPC472359
Remote Similarity	0.6186	NPC470610
Remote Similarity	0.6186	NPC472341
Remote Similarity	0.6186	NPC473238
Remote Similarity	0.6186	NPC153719
Remote Similarity	0.617	NPC475172
Remote Similarity	0.6148	NPC221196
Remote Similarity	0.6148	NPC39485
Remote Similarity	0.6146	NPC282454
Remote Similarity	0.6146	NPC231945
Remote Similarity	0.6142	NPC237286
Remote Similarity	0.614	NPC471083
Remote Similarity	0.614	NPC476755
Remote Similarity	0.6122	NPC304499
Remote Similarity	0.6122	NPC48795
Remote Similarity	0.6121	NPC36497
Remote Similarity	0.6121	NPC477292
Remote Similarity	0.6117	NPC477599
Remote Similarity	0.6107	NPC262050
Remote Similarity	0.6087	NPC474583
Remote Similarity	0.6082	NPC157777
Remote Similarity	0.6082	NPC477821
Remote Similarity	0.6082	NPC195530
Remote Similarity	0.6082	NPC323900
Remote Similarity	0.6082	NPC324984
Remote Similarity	0.6082	NPC477823
Remote Similarity	0.6082	NPC473279
Remote Similarity	0.6082	NPC131506
Remote Similarity	0.6082	NPC473552
Remote Similarity	0.6082	NPC477822
Remote Similarity	0.6071	NPC140300
Remote Similarity	0.6068	NPC25340
Remote Similarity	0.6066	NPC304646
Remote Similarity	0.6066	NPC28280
Remote Similarity	0.6061	NPC243027
Remote Similarity	0.6061	NPC317242
Remote Similarity	0.6061	NPC158208
Remote Similarity	0.6061	NPC196136
Remote Similarity	0.6058	NPC478054
Remote Similarity	0.6047	NPC476497
Remote Similarity	0.6042	NPC99264
Remote Similarity	0.6034	NPC212874
Remote Similarity	0.6034	NPC475239
Remote Similarity	0.6033	NPC28224
Remote Similarity	0.602	NPC232112
Remote Similarity	0.6018	NPC91604
Remote Similarity	0.6	NPC320824
Remote Similarity	0.6	NPC4209
Remote Similarity	0.6	NPC476735
Remote Similarity	0.6	NPC50815
Remote Similarity	0.6	NPC63190
Remote Similarity	0.6	NPC163597
Remote Similarity	0.6	NPC476967
Remote Similarity	0.598	NPC220379
Remote Similarity	0.5979	NPC473442
Remote Similarity	0.5979	NPC120167
Remote Similarity	0.5969	NPC476501
Remote Similarity	0.596	NPC192501
Remote Similarity	0.596	NPC477508
Remote Similarity	0.596	NPC10476
Remote Similarity	0.596	NPC228994
Remote Similarity	0.5952	NPC476504
Remote Similarity	0.595	NPC56796
Remote Similarity	0.5948	NPC98765
Remote Similarity	0.5948	NPC473254
Remote Similarity	0.5943	NPC75810
Remote Similarity	0.5941	NPC185915
Remote Similarity	0.5941	NPC128951
Remote Similarity	0.5941	NPC302578
Remote Similarity	0.5941	NPC207010
Remote Similarity	0.5941	NPC11907

Drug Structure

NPD7920 OpenBabel08211712032D 49 52 0 0 1 0 0 0 0 0999 V2000 -0.0000 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 -2.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 -3.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -2.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7250 -7.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0661 -7.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 -7.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -3.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -4.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0556 -4.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -3.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2029 -4.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 -2.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6883 -7.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1028 -7.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8351 -6.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2130 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2029 -6.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -6.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -1.7048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3502 -5.6442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0556 -5.6442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9370 -2.6890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7903 -4.1663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4969 -4.1663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6436 -5.6442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4764 -0.8524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6436 -4.6590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3502 -4.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7903 -3.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3471 -6.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7984 -6.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9085 -6.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 -6.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.3104 -6.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0426 -5.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4572 -6.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5674 -5.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 -7.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 1.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 3 1 1 0 0 0 24 27 1 0 0 0 0 25 33 1 6 0 0 0 26 37 1 6 0 0 0 27 34 1 6 0 0 0 28 32 1 0 0 0 0 28 34 1 6 0 0 0 29 32 1 0 0 0 0 29 33 1 6 0 0 0 30 32 1 0 0 0 0 30 38 1 1 0 0 0 31 12 1 6 0 0 0 31 42 1 0 0 0 0 35 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 38 48 1 0 0 0 0 39 43 1 0 0 0 0 39 49 1 0 0 0 0 40 43 2 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002665
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72495
ChEBI
CAS Number

Drug Properties

Molecular Weight	627.46
ALogP	-1.9109
MLogP	4.21
XLogP	6.34
HDA	8
HBD	5
Rotatable Bonds	24
TPSA	142.29
RO5 Violation	2