NPASS drugs

Drug Information

Drug ID:	NPD7153
Drug Name:	nuvanil
Molecular Formula:	C28H48N2O3
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=NCc1ccc(c(c1)OC)OCCN)O
Standard InCHI:	InChI=1S/C28H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)30-24-25-19-20-26(33-22-21-29)27(23-25)32-2/h10-11,19-20,23H,3-9,12-18,21-22,24,29H2,1-2H3,(H,30,31)/b11-10-
Standard InCHIKey:	BTKHXNIRAYKGMN-KHPPLWFESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7153

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	121
0.1-0.2	953
0.2-0.3	4339
0.3-0.4	8692
0.4-0.5	3955
0.5-0.6	9069
0.6-0.7	3309
0.7-0.8	414
0.8-0.85	30
0.85-0.9	8
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	0.8897	NPC285078
High Similarity	0.8897	NPC313737
High Similarity	0.8897	NPC6854
High Similarity	0.8824	NPC93882
High Similarity	0.8824	NPC130595
High Similarity	0.8696	NPC218530
High Similarity	0.8613	NPC308885
High Similarity	0.8613	NPC255550
Intermediate Similarity	0.8485	NPC289330
Intermediate Similarity	0.8485	NPC160120
Intermediate Similarity	0.8485	NPC17388
Intermediate Similarity	0.8485	NPC53596
Intermediate Similarity	0.8485	NPC471308
Intermediate Similarity	0.8394	NPC153990
Intermediate Similarity	0.8321	NPC301713
Intermediate Similarity	0.8258	NPC120075
Intermediate Similarity	0.8243	NPC277857
Intermediate Similarity	0.8243	NPC115144
Intermediate Similarity	0.8235	NPC13020
Intermediate Similarity	0.8235	NPC140359
Intermediate Similarity	0.8214	NPC114102
Intermediate Similarity	0.8162	NPC298486
Intermediate Similarity	0.8162	NPC471315
Intermediate Similarity	0.8162	NPC471314
Intermediate Similarity	0.8156	NPC214869
Intermediate Similarity	0.8085	NPC329595
Intermediate Similarity	0.8085	NPC326599
Intermediate Similarity	0.8071	NPC155838
Intermediate Similarity	0.8069	NPC299583
Intermediate Similarity	0.8014	NPC35961
Intermediate Similarity	0.8014	NPC52029
Intermediate Similarity	0.8014	NPC195749
Intermediate Similarity	0.8	NPC204848
Intermediate Similarity	0.8	NPC160607
Intermediate Similarity	0.8	NPC312770
Intermediate Similarity	0.8	NPC41473
Intermediate Similarity	0.8	NPC14600
Intermediate Similarity	0.8	NPC191302
Intermediate Similarity	0.7974	NPC275027
Intermediate Similarity	0.7956	NPC211992
Intermediate Similarity	0.7902	NPC97870
Intermediate Similarity	0.7902	NPC307123
Intermediate Similarity	0.7902	NPC247018
Intermediate Similarity	0.7872	NPC186898
Intermediate Similarity	0.7872	NPC172403
Intermediate Similarity	0.7872	NPC251571
Intermediate Similarity	0.7847	NPC160692
Intermediate Similarity	0.7817	NPC471321
Intermediate Similarity	0.7817	NPC471306
Intermediate Similarity	0.781	NPC263835
Intermediate Similarity	0.7786	NPC105513
Intermediate Similarity	0.7778	NPC60538
Intermediate Similarity	0.7778	NPC207824
Intermediate Similarity	0.7755	NPC253429
Intermediate Similarity	0.7748	NPC5462
Intermediate Similarity	0.7746	NPC291449
Intermediate Similarity	0.7746	NPC99798
Intermediate Similarity	0.7746	NPC157740
Intermediate Similarity	0.7746	NPC41331
Intermediate Similarity	0.7712	NPC470935
Intermediate Similarity	0.7712	NPC471032
Intermediate Similarity	0.7692	NPC147247
Intermediate Similarity	0.7692	NPC246974
Intermediate Similarity	0.7688	NPC124433
Intermediate Similarity	0.7688	NPC293871
Intermediate Similarity	0.7687	NPC26524
Intermediate Similarity	0.7682	NPC294249
Intermediate Similarity	0.7677	NPC277669
Intermediate Similarity	0.7677	NPC76213
Intermediate Similarity	0.7676	NPC251466
Intermediate Similarity	0.7676	NPC156944
Intermediate Similarity	0.7667	NPC222039
Intermediate Similarity	0.7667	NPC100478
Intermediate Similarity	0.7662	NPC182119
Intermediate Similarity	0.7651	NPC83289
Intermediate Similarity	0.7651	NPC212850
Intermediate Similarity	0.7651	NPC189724
Intermediate Similarity	0.7639	NPC160193
Intermediate Similarity	0.7639	NPC262641
Intermediate Similarity	0.7626	NPC183262
Intermediate Similarity	0.7622	NPC291847
Intermediate Similarity	0.7612	NPC165646
Intermediate Similarity	0.7609	NPC43275
Intermediate Similarity	0.7606	NPC152186
Intermediate Similarity	0.7606	NPC182147
Intermediate Similarity	0.7606	NPC246133
Intermediate Similarity	0.7606	NPC71105
Intermediate Similarity	0.7606	NPC207541
Intermediate Similarity	0.7606	NPC170583
Intermediate Similarity	0.76	NPC323204
Intermediate Similarity	0.7595	NPC37205
Intermediate Similarity	0.7595	NPC160931
Intermediate Similarity	0.7594	NPC137685
Intermediate Similarity	0.7589	NPC211218
Intermediate Similarity	0.7584	NPC296898
Intermediate Similarity	0.758	NPC477564
Intermediate Similarity	0.758	NPC2295
Intermediate Similarity	0.7568	NPC131204
Intermediate Similarity	0.7568	NPC301050
Intermediate Similarity	0.7564	NPC52475
Intermediate Similarity	0.7551	NPC282477
Intermediate Similarity	0.7551	NPC284855
Intermediate Similarity	0.7537	NPC55300
Intermediate Similarity	0.7535	NPC95733
Intermediate Similarity	0.7535	NPC300955
Intermediate Similarity	0.7535	NPC62101
Intermediate Similarity	0.7534	NPC470392
Intermediate Similarity	0.7534	NPC274732
Intermediate Similarity	0.7534	NPC471953
Intermediate Similarity	0.7533	NPC477837
Intermediate Similarity	0.7533	NPC477838
Intermediate Similarity	0.7517	NPC470706
Intermediate Similarity	0.7517	NPC254610
Intermediate Similarity	0.7516	NPC179250
Intermediate Similarity	0.7516	NPC18614
Intermediate Similarity	0.7516	NPC185838
Intermediate Similarity	0.7516	NPC50380
Intermediate Similarity	0.7515	NPC475215
Intermediate Similarity	0.7515	NPC108434
Intermediate Similarity	0.75	NPC258171
Intermediate Similarity	0.75	NPC142599
Intermediate Similarity	0.7483	NPC66518
Intermediate Similarity	0.7483	NPC29477
Intermediate Similarity	0.7483	NPC320242
Intermediate Similarity	0.7482	NPC283760
Intermediate Similarity	0.7469	NPC475393
Intermediate Similarity	0.7466	NPC476570
Intermediate Similarity	0.7452	NPC127402
Intermediate Similarity	0.7451	NPC247298
Intermediate Similarity	0.7448	NPC469977
Intermediate Similarity	0.7438	NPC65490
Intermediate Similarity	0.7438	NPC315707
Intermediate Similarity	0.7438	NPC148014
Intermediate Similarity	0.7438	NPC40389
Intermediate Similarity	0.7438	NPC129603
Intermediate Similarity	0.7438	NPC78359
Intermediate Similarity	0.7419	NPC321505
Intermediate Similarity	0.7419	NPC179825
Intermediate Similarity	0.7419	NPC191376
Intermediate Similarity	0.7419	NPC476151
Intermediate Similarity	0.7417	NPC314682
Intermediate Similarity	0.7407	NPC21890
Intermediate Similarity	0.7407	NPC166837
Intermediate Similarity	0.74	NPC193528
Intermediate Similarity	0.74	NPC471316
Intermediate Similarity	0.7394	NPC71090
Intermediate Similarity	0.7391	NPC329837
Intermediate Similarity	0.7389	NPC274026
Intermediate Similarity	0.7389	NPC47672
Intermediate Similarity	0.7389	NPC13397
Intermediate Similarity	0.7378	NPC90984
Intermediate Similarity	0.7372	NPC24233
Intermediate Similarity	0.7372	NPC135538
Intermediate Similarity	0.7372	NPC476571
Intermediate Similarity	0.7372	NPC428
Intermediate Similarity	0.7372	NPC246587
Intermediate Similarity	0.7372	NPC147390
Intermediate Similarity	0.7368	NPC188163
Intermediate Similarity	0.7368	NPC474915
Intermediate Similarity	0.7368	NPC275150
Intermediate Similarity	0.7368	NPC213206
Intermediate Similarity	0.7368	NPC328750
Intermediate Similarity	0.7358	NPC233926
Intermediate Similarity	0.7357	NPC268572
Intermediate Similarity	0.7357	NPC256369
Intermediate Similarity	0.7357	NPC474320
Intermediate Similarity	0.7355	NPC245974
Intermediate Similarity	0.7353	NPC146422
Intermediate Similarity	0.7349	NPC164608
Intermediate Similarity	0.7348	NPC42383
Intermediate Similarity	0.7346	NPC18402
Intermediate Similarity	0.7346	NPC158900
Intermediate Similarity	0.7343	NPC217277
Intermediate Similarity	0.7338	NPC164386
Intermediate Similarity	0.7338	NPC86947
Intermediate Similarity	0.7333	NPC167944
Intermediate Similarity	0.7333	NPC42793
Intermediate Similarity	0.7333	NPC231884
Intermediate Similarity	0.7329	NPC271808
Intermediate Similarity	0.7325	NPC477565
Intermediate Similarity	0.7325	NPC103379
Intermediate Similarity	0.7324	NPC127389
Intermediate Similarity	0.7324	NPC290451
Intermediate Similarity	0.7317	NPC284183
Intermediate Similarity	0.7317	NPC121275
Intermediate Similarity	0.7317	NPC4138
Intermediate Similarity	0.7315	NPC473463
Intermediate Similarity	0.7313	NPC97811
Intermediate Similarity	0.7312	NPC107602
Intermediate Similarity	0.7312	NPC80129
Intermediate Similarity	0.7312	NPC187022
Intermediate Similarity	0.731	NPC138083
Intermediate Similarity	0.7305	NPC118522
Intermediate Similarity	0.7305	NPC115627
Intermediate Similarity	0.7305	NPC169207
Intermediate Similarity	0.7303	NPC77572
Intermediate Similarity	0.7297	NPC118419
Intermediate Similarity	0.7296	NPC133011
Intermediate Similarity	0.7296	NPC82285
Intermediate Similarity	0.7292	NPC94276

Drug Structure

NPD7153 OpenBabel08211711362D 36 36 0 0 0 0 0 0 0 0999 V2000 2.5981 -13.5000 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 3.4641 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 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 3.4641 -3.0000 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 -1.7321 3.0000 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 0.8660 -0.5000 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 1.7321 0.0000 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 0.0000 -0.0000 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 -1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 3 0 0 0 28 31 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001924
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.37
ALogP	-3.3297
MLogP	3.99
XLogP	9.011
HDA	3
HBD	2
Rotatable Bonds	25
TPSA	77.07
RO5 Violation	2