NPASS drugs

Drug Information

Drug ID:	NPD7718
Drug Name:
Molecular Formula:	C32H40N2O
Canonical SMILES:	Oc1c(ccc2c1CCN(C2)CCCC(c1ccccc1)c1ccccc1)CN1CCCCCC1
Standard InCHI:	InChI=1S/C32H40N2O/c35-32-29(25-33-20-9-1-2-10-21-33)18-17-28-24-34(23-19-31(28)32)22-11-16-30(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-8,12-15,17-18,30,35H,1-2,9-11,16,19-25H2
Standard InCHIKey:	SBYWDPHGZJEZBN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7718

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	236
0.1-0.2	1191
0.2-0.3	4170
0.3-0.4	8122
0.4-0.5	7789
0.5-0.6	7808
0.6-0.7	1402
0.7-0.8	171
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	0.8043	NPC124802
Intermediate Similarity	0.7986	NPC126859
Intermediate Similarity	0.7986	NPC259665
Intermediate Similarity	0.7986	NPC89769
Intermediate Similarity	0.7842	NPC268763
Intermediate Similarity	0.7842	NPC66177
Intermediate Similarity	0.7842	NPC8305
Intermediate Similarity	0.7707	NPC60186
Intermediate Similarity	0.7692	NPC221864
Intermediate Similarity	0.7677	NPC29647
Intermediate Similarity	0.7643	NPC230956
Intermediate Similarity	0.7643	NPC119649
Intermediate Similarity	0.7643	NPC235143
Intermediate Similarity	0.7643	NPC271388
Intermediate Similarity	0.7643	NPC205255
Intermediate Similarity	0.7628	NPC79328
Intermediate Similarity	0.7622	NPC149379
Intermediate Similarity	0.7597	NPC26601
Intermediate Similarity	0.7595	NPC80759
Intermediate Similarity	0.7595	NPC79402
Intermediate Similarity	0.7519	NPC715
Intermediate Similarity	0.75	NPC476151
Intermediate Similarity	0.7432	NPC170170
Intermediate Similarity	0.7432	NPC219233
Intermediate Similarity	0.7432	NPC211468
Intermediate Similarity	0.7421	NPC27410
Intermediate Similarity	0.7421	NPC166014
Intermediate Similarity	0.7403	NPC477565
Intermediate Similarity	0.7403	NPC103379
Intermediate Similarity	0.7391	NPC209377
Intermediate Similarity	0.7389	NPC123323
Intermediate Similarity	0.7388	NPC322239
Intermediate Similarity	0.7383	NPC323123
Intermediate Similarity	0.7348	NPC314187
Intermediate Similarity	0.7346	NPC223077
Intermediate Similarity	0.7346	NPC193853
Intermediate Similarity	0.7346	NPC195392
Intermediate Similarity	0.7346	NPC56887
Intermediate Similarity	0.7333	NPC195922
Intermediate Similarity	0.7333	NPC470925
Intermediate Similarity	0.7329	NPC1229
Intermediate Similarity	0.7313	NPC46940
Intermediate Similarity	0.7308	NPC117115
Intermediate Similarity	0.7299	NPC299180
Intermediate Similarity	0.7284	NPC134858
Intermediate Similarity	0.7278	NPC189266
Intermediate Similarity	0.7278	NPC249797
Intermediate Similarity	0.7278	NPC295691
Intermediate Similarity	0.7278	NPC110416
Intermediate Similarity	0.7278	NPC2413
Intermediate Similarity	0.7278	NPC54379
Intermediate Similarity	0.7278	NPC469817
Intermediate Similarity	0.7278	NPC184026
Intermediate Similarity	0.7278	NPC172765
Intermediate Similarity	0.7278	NPC127674
Intermediate Similarity	0.7278	NPC204828
Intermediate Similarity	0.7278	NPC5238
Intermediate Similarity	0.7278	NPC278799
Intermediate Similarity	0.7278	NPC207757
Intermediate Similarity	0.7278	NPC276588
Intermediate Similarity	0.7278	NPC39701
Intermediate Similarity	0.7278	NPC193949
Intermediate Similarity	0.7273	NPC144863
Intermediate Similarity	0.7273	NPC90844
Intermediate Similarity	0.7273	NPC253883
Intermediate Similarity	0.7273	NPC95075
Intermediate Similarity	0.7255	NPC185838
Intermediate Similarity	0.7239	NPC176279
Intermediate Similarity	0.7239	NPC260323
Intermediate Similarity	0.7239	NPC95716
Intermediate Similarity	0.7233	NPC186063
Intermediate Similarity	0.7231	NPC238696
Intermediate Similarity	0.7226	NPC471668
Intermediate Similarity	0.7222	NPC233650
Intermediate Similarity	0.7222	NPC324144
Intermediate Similarity	0.7219	NPC230276
Intermediate Similarity	0.7218	NPC58865
Intermediate Similarity	0.7209	NPC51015
Intermediate Similarity	0.7197	NPC81733
Intermediate Similarity	0.7197	NPC151477
Intermediate Similarity	0.7197	NPC326316
Intermediate Similarity	0.7195	NPC474931
Intermediate Similarity	0.7195	NPC210140
Intermediate Similarity	0.7195	NPC158376
Intermediate Similarity	0.7195	NPC12053
Intermediate Similarity	0.7195	NPC117188
Intermediate Similarity	0.7195	NPC205421
Intermediate Similarity	0.7195	NPC145832
Intermediate Similarity	0.7195	NPC298979
Intermediate Similarity	0.7195	NPC306555
Intermediate Similarity	0.7195	NPC81218
Intermediate Similarity	0.7194	NPC93071
Intermediate Similarity	0.7194	NPC126002
Intermediate Similarity	0.7185	NPC250323
Intermediate Similarity	0.7179	NPC92541
Intermediate Similarity	0.7179	NPC219162
Intermediate Similarity	0.7178	NPC169743
Intermediate Similarity	0.7178	NPC13504
Intermediate Similarity	0.7178	NPC306843
Intermediate Similarity	0.7178	NPC78222
Intermediate Similarity	0.7178	NPC253043
Intermediate Similarity	0.7178	NPC212794
Intermediate Similarity	0.7178	NPC136508
Intermediate Similarity	0.7178	NPC477563
Intermediate Similarity	0.7178	NPC196447
Intermediate Similarity	0.7178	NPC96603
Intermediate Similarity	0.7168	NPC206900
Intermediate Similarity	0.7164	NPC141782
Intermediate Similarity	0.7161	NPC179825
Intermediate Similarity	0.7161	NPC321505
Intermediate Similarity	0.7161	NPC191376
Intermediate Similarity	0.716	NPC119068
Intermediate Similarity	0.716	NPC40496
Intermediate Similarity	0.7153	NPC469719
Intermediate Similarity	0.7143	NPC11554
Intermediate Similarity	0.7134	NPC81247
Intermediate Similarity	0.7134	NPC35627
Intermediate Similarity	0.7134	NPC268503
Intermediate Similarity	0.7134	NPC42549
Intermediate Similarity	0.7134	NPC240841
Intermediate Similarity	0.7134	NPC317272
Intermediate Similarity	0.7134	NPC476573
Intermediate Similarity	0.7134	NPC250846
Intermediate Similarity	0.7134	NPC256012
Intermediate Similarity	0.7132	NPC321589
Intermediate Similarity	0.7121	NPC271274
Intermediate Similarity	0.7118	NPC257269
Intermediate Similarity	0.7115	NPC7467
Intermediate Similarity	0.7115	NPC428
Intermediate Similarity	0.7115	NPC147390
Intermediate Similarity	0.7115	NPC24233
Intermediate Similarity	0.7115	NPC135538
Intermediate Similarity	0.7115	NPC246587
Intermediate Similarity	0.7115	NPC476571
Intermediate Similarity	0.7113	NPC71094
Intermediate Similarity	0.7108	NPC118274
Intermediate Similarity	0.7108	NPC168753
Intermediate Similarity	0.7107	NPC2295
Intermediate Similarity	0.7107	NPC477564
Intermediate Similarity	0.7105	NPC470090
Intermediate Similarity	0.7101	NPC469663
Intermediate Similarity	0.7101	NPC92
Intermediate Similarity	0.7095	NPC325568
Intermediate Similarity	0.7093	NPC16357
Intermediate Similarity	0.7093	NPC95426
Intermediate Similarity	0.7093	NPC302245
Intermediate Similarity	0.7091	NPC150879
Intermediate Similarity	0.708	NPC249270
Intermediate Similarity	0.7063	NPC244112
Intermediate Similarity	0.7063	NPC307020
Intermediate Similarity	0.7052	NPC65312
Intermediate Similarity	0.7052	NPC139783
Intermediate Similarity	0.7051	NPC51957
Intermediate Similarity	0.7051	NPC476144
Intermediate Similarity	0.7051	NPC16107
Intermediate Similarity	0.7051	NPC210437
Intermediate Similarity	0.7051	NPC106295
Intermediate Similarity	0.7037	NPC7393
Intermediate Similarity	0.7037	NPC13482
Intermediate Similarity	0.7037	NPC132720
Intermediate Similarity	0.7029	NPC246760
Intermediate Similarity	0.7029	NPC35797
Intermediate Similarity	0.7029	NPC192948
Intermediate Similarity	0.7029	NPC84999
Intermediate Similarity	0.7025	NPC97221
Intermediate Similarity	0.7025	NPC151895
Intermediate Similarity	0.7025	NPC220858
Intermediate Similarity	0.7025	NPC88249
Intermediate Similarity	0.7025	NPC192768
Intermediate Similarity	0.7011	NPC22115
Intermediate Similarity	0.7011	NPC275680
Intermediate Similarity	0.7006	NPC130941
Remote Similarity	0.6992	NPC21594
Remote Similarity	0.6985	NPC151537
Remote Similarity	0.6985	NPC77772
Remote Similarity	0.6978	NPC477137
Remote Similarity	0.6978	NPC261973
Remote Similarity	0.6978	NPC308311
Remote Similarity	0.6978	NPC38893
Remote Similarity	0.6978	NPC219112
Remote Similarity	0.6977	NPC90998
Remote Similarity	0.6977	NPC54654
Remote Similarity	0.6977	NPC42663
Remote Similarity	0.6977	NPC223690
Remote Similarity	0.6977	NPC239824
Remote Similarity	0.6977	NPC258657
Remote Similarity	0.6977	NPC217748
Remote Similarity	0.6977	NPC251735
Remote Similarity	0.6977	NPC15414
Remote Similarity	0.6977	NPC328155
Remote Similarity	0.6977	NPC285931
Remote Similarity	0.6977	NPC229373
Remote Similarity	0.6977	NPC7715
Remote Similarity	0.6977	NPC182052
Remote Similarity	0.6977	NPC181796
Remote Similarity	0.6977	NPC279228
Remote Similarity	0.6977	NPC311973
Remote Similarity	0.6977	NPC104196
Remote Similarity	0.6977	NPC8836
Remote Similarity	0.6977	NPC271013

Drug Structure

NPD7718 OpenBabel08211712032D 36 40 0 0 0 0 0 0 0 0999 V2000 4.2452 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 0.2314 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 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 4.5000 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 -0.0000 2.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.0633 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -6.0622 3.5000 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 -0.8660 1.5000 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 -5.1962 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 26 2 0 0 0 0 13 26 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 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 34 1 0 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004163
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9956291
ChEBI
CAS Number

Drug Properties

Molecular Weight	468.31
ALogP	-1.424
MLogP	4.65
XLogP	10.217
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	26.71
RO5 Violation	1