NPASS drugs

Drug Information

Drug ID:	NPD7910
Drug Name:
Molecular Formula:	C34H55NO3
Canonical SMILES:	CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C
Standard InCHI:	InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
Standard InCHIKey:	BVVFOLSZMQVDKV-KXQIQQEYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7910

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	129
0.1-0.2	858
0.2-0.3	1617
0.3-0.4	4431
0.4-0.5	8630
0.5-0.6	11394
0.6-0.7	3581
0.7-0.8	242
0.8-0.85	7
0.85-0.9	1
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	0.8794	NPC150712
Intermediate Similarity	0.8345	NPC262936
Intermediate Similarity	0.8345	NPC30491
Intermediate Similarity	0.8273	NPC269598
Intermediate Similarity	0.8162	NPC318552
Intermediate Similarity	0.8162	NPC190501
Intermediate Similarity	0.8148	NPC164649
Intermediate Similarity	0.8148	NPC48342
Intermediate Similarity	0.7971	NPC328504
Intermediate Similarity	0.7956	NPC258366
Intermediate Similarity	0.7956	NPC31296
Intermediate Similarity	0.7956	NPC473974
Intermediate Similarity	0.7956	NPC79933
Intermediate Similarity	0.7914	NPC77569
Intermediate Similarity	0.7914	NPC142198
Intermediate Similarity	0.7877	NPC473360
Intermediate Similarity	0.7872	NPC181334
Intermediate Similarity	0.7826	NPC42657
Intermediate Similarity	0.7817	NPC87985
Intermediate Similarity	0.7801	NPC198014
Intermediate Similarity	0.7801	NPC471187
Intermediate Similarity	0.7786	NPC253627
Intermediate Similarity	0.777	NPC68339
Intermediate Similarity	0.7746	NPC15127
Intermediate Similarity	0.7737	NPC137496
Intermediate Similarity	0.7737	NPC247858
Intermediate Similarity	0.7737	NPC474358
Intermediate Similarity	0.7737	NPC257540
Intermediate Similarity	0.7737	NPC474387
Intermediate Similarity	0.7737	NPC154511
Intermediate Similarity	0.773	NPC321402
Intermediate Similarity	0.773	NPC11250
Intermediate Similarity	0.7724	NPC259665
Intermediate Similarity	0.7724	NPC89769
Intermediate Similarity	0.7724	NPC126859
Intermediate Similarity	0.7708	NPC8305
Intermediate Similarity	0.7708	NPC66177
Intermediate Similarity	0.7708	NPC268763
Intermediate Similarity	0.7702	NPC471396
Intermediate Similarity	0.7655	NPC124802
Intermediate Similarity	0.7647	NPC477209
Intermediate Similarity	0.763	NPC322753
Intermediate Similarity	0.7603	NPC120251
Intermediate Similarity	0.7597	NPC477207
Intermediate Similarity	0.7589	NPC259703
Intermediate Similarity	0.7589	NPC32322
Intermediate Similarity	0.7589	NPC21216
Intermediate Similarity	0.7569	NPC137750
Intermediate Similarity	0.7551	NPC257390
Intermediate Similarity	0.7536	NPC147179
Intermediate Similarity	0.7535	NPC475166
Intermediate Similarity	0.7535	NPC162935
Intermediate Similarity	0.7535	NPC249340
Intermediate Similarity	0.7518	NPC99734
Intermediate Similarity	0.7517	NPC475457
Intermediate Similarity	0.7517	NPC475627
Intermediate Similarity	0.7517	NPC475346
Intermediate Similarity	0.7517	NPC71610
Intermediate Similarity	0.7517	NPC18982
Intermediate Similarity	0.75	NPC234548
Intermediate Similarity	0.75	NPC476847
Intermediate Similarity	0.75	NPC248287
Intermediate Similarity	0.75	NPC251439
Intermediate Similarity	0.75	NPC313663
Intermediate Similarity	0.7483	NPC121168
Intermediate Similarity	0.7483	NPC176208
Intermediate Similarity	0.7482	NPC308828
Intermediate Similarity	0.7482	NPC477137
Intermediate Similarity	0.7482	NPC219112
Intermediate Similarity	0.7482	NPC38893
Intermediate Similarity	0.7482	NPC308311
Intermediate Similarity	0.7465	NPC241001
Intermediate Similarity	0.7464	NPC268160
Intermediate Similarity	0.7429	NPC477136
Intermediate Similarity	0.7417	NPC472804
Intermediate Similarity	0.7413	NPC154696
Intermediate Similarity	0.741	NPC35797
Intermediate Similarity	0.741	NPC192948
Intermediate Similarity	0.74	NPC78307
Intermediate Similarity	0.7383	NPC149379
Intermediate Similarity	0.7383	NPC471851
Intermediate Similarity	0.7376	NPC471671
Intermediate Similarity	0.7376	NPC469609
Intermediate Similarity	0.7368	NPC249817
Intermediate Similarity	0.7358	NPC477206
Intermediate Similarity	0.7357	NPC469663
Intermediate Similarity	0.7357	NPC92
Intermediate Similarity	0.7347	NPC17374
Intermediate Similarity	0.7342	NPC477208
Intermediate Similarity	0.7342	NPC233702
Intermediate Similarity	0.7329	NPC137416
Intermediate Similarity	0.7324	NPC469644
Intermediate Similarity	0.732	NPC22676
Intermediate Similarity	0.732	NPC198621
Intermediate Similarity	0.732	NPC477592
Intermediate Similarity	0.732	NPC216940
Intermediate Similarity	0.732	NPC475482
Intermediate Similarity	0.7319	NPC228425
Intermediate Similarity	0.7317	NPC293164
Intermediate Similarity	0.7317	NPC471394
Intermediate Similarity	0.731	NPC307020
Intermediate Similarity	0.7308	NPC16188
Intermediate Similarity	0.7305	NPC172219
Intermediate Similarity	0.7305	NPC304510
Intermediate Similarity	0.7303	NPC173569
Intermediate Similarity	0.7303	NPC103082
Intermediate Similarity	0.7303	NPC252343
Intermediate Similarity	0.7303	NPC477874
Intermediate Similarity	0.7279	NPC471929
Intermediate Similarity	0.7279	NPC471930
Intermediate Similarity	0.7279	NPC471935
Intermediate Similarity	0.7279	NPC11554
Intermediate Similarity	0.7278	NPC66894
Intermediate Similarity	0.7278	NPC8102
Intermediate Similarity	0.7273	NPC135467
Intermediate Similarity	0.7273	NPC478121
Intermediate Similarity	0.7273	NPC260832
Intermediate Similarity	0.725	NPC68967
Intermediate Similarity	0.7248	NPC288290
Intermediate Similarity	0.7248	NPC276238
Intermediate Similarity	0.7246	NPC471188
Intermediate Similarity	0.7241	NPC478058
Intermediate Similarity	0.7237	NPC11266
Intermediate Similarity	0.7237	NPC202225
Intermediate Similarity	0.723	NPC84672
Intermediate Similarity	0.723	NPC78364
Intermediate Similarity	0.723	NPC176130
Intermediate Similarity	0.723	NPC69424
Intermediate Similarity	0.7219	NPC321502
Intermediate Similarity	0.7219	NPC476751
Intermediate Similarity	0.7219	NPC165612
Intermediate Similarity	0.7219	NPC132847
Intermediate Similarity	0.7215	NPC2672
Intermediate Similarity	0.7208	NPC475957
Intermediate Similarity	0.7197	NPC125852
Intermediate Similarity	0.7181	NPC3009
Intermediate Similarity	0.7179	NPC472801
Intermediate Similarity	0.7179	NPC304110
Intermediate Similarity	0.7179	NPC27518
Intermediate Similarity	0.7174	NPC141782
Intermediate Similarity	0.7171	NPC476102
Intermediate Similarity	0.7171	NPC9687
Intermediate Similarity	0.7171	NPC477139
Intermediate Similarity	0.7171	NPC273907
Intermediate Similarity	0.7171	NPC293377
Intermediate Similarity	0.7171	NPC151706
Intermediate Similarity	0.7171	NPC475318
Intermediate Similarity	0.7171	NPC475598
Intermediate Similarity	0.7171	NPC118099
Intermediate Similarity	0.7171	NPC49577
Intermediate Similarity	0.7171	NPC474811
Intermediate Similarity	0.7171	NPC474855
Intermediate Similarity	0.7171	NPC474787
Intermediate Similarity	0.7171	NPC260045
Intermediate Similarity	0.7171	NPC79465
Intermediate Similarity	0.7171	NPC76785
Intermediate Similarity	0.7171	NPC49742
Intermediate Similarity	0.7171	NPC90194
Intermediate Similarity	0.7163	NPC469719
Intermediate Similarity	0.7161	NPC477593
Intermediate Similarity	0.7152	NPC291001
Intermediate Similarity	0.7143	NPC279442
Intermediate Similarity	0.7135	NPC256935
Intermediate Similarity	0.7134	NPC2681
Intermediate Similarity	0.7134	NPC272907
Intermediate Similarity	0.7133	NPC154030
Intermediate Similarity	0.7133	NPC131684
Intermediate Similarity	0.7133	NPC328694
Intermediate Similarity	0.7124	NPC471913
Intermediate Similarity	0.7124	NPC109580
Intermediate Similarity	0.7124	NPC477594
Intermediate Similarity	0.7123	NPC471794
Intermediate Similarity	0.7122	NPC260323
Intermediate Similarity	0.7122	NPC176279
Intermediate Similarity	0.7114	NPC72667
Intermediate Similarity	0.7113	NPC471668
Intermediate Similarity	0.7108	NPC63931
Intermediate Similarity	0.7105	NPC325568
Intermediate Similarity	0.7103	NPC164852
Intermediate Similarity	0.7099	NPC476268
Intermediate Similarity	0.7097	NPC471152
Intermediate Similarity	0.7092	NPC195922
Intermediate Similarity	0.7089	NPC477873
Intermediate Similarity	0.7089	NPC469447
Intermediate Similarity	0.7089	NPC469855
Intermediate Similarity	0.7089	NPC471972
Intermediate Similarity	0.7089	NPC471971
Intermediate Similarity	0.7089	NPC30846
Intermediate Similarity	0.7086	NPC108129
Intermediate Similarity	0.7083	NPC126002
Intermediate Similarity	0.7083	NPC93071
Intermediate Similarity	0.7081	NPC202198
Intermediate Similarity	0.7078	NPC43353
Intermediate Similarity	0.7078	NPC477596
Intermediate Similarity	0.7078	NPC279463
Intermediate Similarity	0.7071	NPC250323
Intermediate Similarity	0.707	NPC172311
Intermediate Similarity	0.707	NPC3218
Intermediate Similarity	0.7066	NPC71205
Intermediate Similarity	0.7063	NPC473491

Drug Structure

NPD7910 OpenBabel08211712032D 40 43 0 0 1 0 0 0 0 0999 V2000 -6.2215 8.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 -5.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 4.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 7.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 7.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 2.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 4.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 5.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 -3.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 -3.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -4.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -4.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 6.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -1.9456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3048 -1.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -1.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -3.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7067 -3.4456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2444 -4.7546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6234 6.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -2.9456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7067 -4.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4895 5.5544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -1.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 7.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 27 2 0 0 0 0 17 28 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 14 1 6 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 29 20 1 1 0 0 0 29 33 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 1 0 0 0 31 34 1 6 0 0 0 31 37 1 0 0 0 0 32 35 1 0 0 0 0 32 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004624
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104772
ChEBI
CAS Number

Drug Properties

Molecular Weight	525.42
ALogP	-3.5602
MLogP	4.76
XLogP	10.252
HDA	3
HBD	2
Rotatable Bonds	20
TPSA	60.77
RO5 Violation	2