NPASS drugs

Drug Information

Drug ID:	NPD2120
Drug Name:	ladostigil
Molecular Formula:	C16H20N2O2
Canonical SMILES:	C#CCN[C@@H]1CCc2c1cc(cc2)OC(=O)N(CC)C
Standard InCHI:	InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1
Standard InCHIKey:	LHXOCOHMBFOVJS-OAHLLOKOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2120

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	184
0.1-0.2	1189
0.2-0.3	6507
0.3-0.4	6365
0.4-0.5	8900
0.5-0.6	6716
0.6-0.7	939
0.7-0.8	89
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	0.8	NPC217277
Intermediate Similarity	0.7785	NPC253429
Intermediate Similarity	0.7635	NPC160692
Intermediate Similarity	0.7561	NPC2770
Intermediate Similarity	0.7561	NPC39103
Intermediate Similarity	0.7468	NPC207824
Intermediate Similarity	0.7468	NPC60538
Intermediate Similarity	0.7451	NPC314682
Intermediate Similarity	0.7432	NPC160193
Intermediate Similarity	0.7403	NPC213206
Intermediate Similarity	0.7403	NPC474915
Intermediate Similarity	0.7403	NPC328750
Intermediate Similarity	0.7403	NPC188163
Intermediate Similarity	0.7375	NPC76213
Intermediate Similarity	0.7375	NPC277669
Intermediate Similarity	0.7372	NPC294249
Intermediate Similarity	0.7365	NPC471321
Intermediate Similarity	0.7365	NPC471306
Intermediate Similarity	0.7346	NPC187022
Intermediate Similarity	0.7346	NPC80129
Intermediate Similarity	0.7317	NPC118804
Intermediate Similarity	0.731	NPC298486
Intermediate Similarity	0.7297	NPC172403
Intermediate Similarity	0.7296	NPC475959
Intermediate Similarity	0.7284	NPC2295
Intermediate Similarity	0.7284	NPC477564
Intermediate Similarity	0.7255	NPC7018
Intermediate Similarity	0.7226	NPC97811
Intermediate Similarity	0.7215	NPC185838
Intermediate Similarity	0.7215	NPC130926
Intermediate Similarity	0.7197	NPC476567
Intermediate Similarity	0.7197	NPC128019
Intermediate Similarity	0.7197	NPC136860
Intermediate Similarity	0.7195	NPC126519
Intermediate Similarity	0.7195	NPC170503
Intermediate Similarity	0.7195	NPC203784
Intermediate Similarity	0.7194	NPC21890
Intermediate Similarity	0.7186	NPC475393
Intermediate Similarity	0.7179	NPC470925
Intermediate Similarity	0.7125	NPC95075
Intermediate Similarity	0.7125	NPC179825
Intermediate Similarity	0.7125	NPC321505
Intermediate Similarity	0.7125	NPC210437
Intermediate Similarity	0.7125	NPC16107
Intermediate Similarity	0.7125	NPC51957
Intermediate Similarity	0.7125	NPC476151
Intermediate Similarity	0.7125	NPC106295
Intermediate Similarity	0.7125	NPC253883
Intermediate Similarity	0.7125	NPC476144
Intermediate Similarity	0.7125	NPC90844
Intermediate Similarity	0.7125	NPC191376
Intermediate Similarity	0.7105	NPC118419
Intermediate Similarity	0.7101	NPC304659
Intermediate Similarity	0.7101	NPC86144
Intermediate Similarity	0.7092	NPC26524
Intermediate Similarity	0.7081	NPC24233
Intermediate Similarity	0.7081	NPC7467
Intermediate Similarity	0.7081	NPC135538
Intermediate Similarity	0.7081	NPC246587
Intermediate Similarity	0.7081	NPC476571
Intermediate Similarity	0.7081	NPC428
Intermediate Similarity	0.7081	NPC147390
Intermediate Similarity	0.707	NPC204546
Intermediate Similarity	0.7059	NPC266425
Intermediate Similarity	0.7059	NPC325568
Intermediate Similarity	0.7048	NPC79328
Intermediate Similarity	0.7041	NPC231198
Intermediate Similarity	0.7041	NPC4138
Intermediate Similarity	0.7041	NPC121275
Intermediate Similarity	0.7041	NPC284183
Intermediate Similarity	0.7037	NPC103379
Intermediate Similarity	0.7037	NPC219162
Intermediate Similarity	0.7037	NPC477565
Intermediate Similarity	0.7032	NPC131204
Intermediate Similarity	0.7032	NPC301050
Intermediate Similarity	0.703	NPC41178
Intermediate Similarity	0.703	NPC78733
Intermediate Similarity	0.703	NPC138487
Intermediate Similarity	0.703	NPC216459
Intermediate Similarity	0.7019	NPC144863
Intermediate Similarity	0.7018	NPC241055
Intermediate Similarity	0.7018	NPC470324
Intermediate Similarity	0.7014	NPC120075
Intermediate Similarity	0.7012	NPC148898
Intermediate Similarity	0.7012	NPC210148
Intermediate Similarity	0.7012	NPC233029
Intermediate Similarity	0.7007	NPC42383
Intermediate Similarity	0.7007	NPC211992
Intermediate Similarity	0.7006	NPC7393
Intermediate Similarity	0.7	NPC218323
Remote Similarity	0.6994	NPC274026
Remote Similarity	0.6994	NPC13397
Remote Similarity	0.6993	NPC302171
Remote Similarity	0.6993	NPC33338
Remote Similarity	0.6993	NPC300020
Remote Similarity	0.6988	NPC146288
Remote Similarity	0.6987	NPC252107
Remote Similarity	0.6986	NPC289330
Remote Similarity	0.6986	NPC53596
Remote Similarity	0.6986	NPC471308
Remote Similarity	0.6986	NPC321133
Remote Similarity	0.6986	NPC160120
Remote Similarity	0.6986	NPC17388
Remote Similarity	0.6982	NPC189470
Remote Similarity	0.6968	NPC11147
Remote Similarity	0.6962	NPC323204
Remote Similarity	0.6951	NPC81733
Remote Similarity	0.6951	NPC326316
Remote Similarity	0.6951	NPC476579
Remote Similarity	0.6943	NPC211468
Remote Similarity	0.6943	NPC170170
Remote Similarity	0.6943	NPC219233
Remote Similarity	0.6941	NPC168409
Remote Similarity	0.6933	NPC92541
Remote Similarity	0.6928	NPC76079
Remote Similarity	0.6928	NPC93593
Remote Similarity	0.6923	NPC137172
Remote Similarity	0.6923	NPC99078
Remote Similarity	0.6923	NPC145446
Remote Similarity	0.6909	NPC82285
Remote Similarity	0.6909	NPC26601
Remote Similarity	0.6909	NPC133011
Remote Similarity	0.6908	NPC283079
Remote Similarity	0.6906	NPC186469
Remote Similarity	0.6901	NPC35627
Remote Similarity	0.6901	NPC81247
Remote Similarity	0.6901	NPC476573
Remote Similarity	0.6899	NPC323123
Remote Similarity	0.6897	NPC4669
Remote Similarity	0.689	NPC220858
Remote Similarity	0.689	NPC97221
Remote Similarity	0.689	NPC151895
Remote Similarity	0.689	NPC223125
Remote Similarity	0.689	NPC88249
Remote Similarity	0.689	NPC192768
Remote Similarity	0.6886	NPC31311
Remote Similarity	0.6886	NPC234392
Remote Similarity	0.6886	NPC247639
Remote Similarity	0.6886	NPC160931
Remote Similarity	0.6886	NPC29647
Remote Similarity	0.6886	NPC25084
Remote Similarity	0.6886	NPC147091
Remote Similarity	0.6886	NPC37205
Remote Similarity	0.6882	NPC293871
Remote Similarity	0.6882	NPC124433
Remote Similarity	0.6879	NPC6152
Remote Similarity	0.6879	NPC95366
Remote Similarity	0.6879	NPC193528
Remote Similarity	0.6879	NPC248505
Remote Similarity	0.6879	NPC231163
Remote Similarity	0.6879	NPC220923
Remote Similarity	0.6879	NPC470707
Remote Similarity	0.6879	NPC318591
Remote Similarity	0.6879	NPC109925
Remote Similarity	0.6871	NPC130941
Remote Similarity	0.6864	NPC160298
Remote Similarity	0.6864	NPC266753
Remote Similarity	0.6864	NPC232924
Remote Similarity	0.6864	NPC477559
Remote Similarity	0.6864	NPC306902
Remote Similarity	0.6863	NPC262641
Remote Similarity	0.6859	NPC73883
Remote Similarity	0.6859	NPC255817
Remote Similarity	0.6859	NPC136330
Remote Similarity	0.6859	NPC251454
Remote Similarity	0.6859	NPC277042
Remote Similarity	0.6859	NPC230698
Remote Similarity	0.6859	NPC196609
Remote Similarity	0.6859	NPC205178
Remote Similarity	0.6859	NPC96406
Remote Similarity	0.6848	NPC476568
Remote Similarity	0.6848	NPC119669
Remote Similarity	0.6846	NPC471315
Remote Similarity	0.6846	NPC471314
Remote Similarity	0.6842	NPC209377
Remote Similarity	0.6839	NPC475215
Remote Similarity	0.6839	NPC108434
Remote Similarity	0.6835	NPC231572
Remote Similarity	0.6829	NPC44869
Remote Similarity	0.6826	NPC295691
Remote Similarity	0.6826	NPC172765
Remote Similarity	0.6826	NPC278799
Remote Similarity	0.6826	NPC127674
Remote Similarity	0.6826	NPC249797
Remote Similarity	0.6826	NPC39701
Remote Similarity	0.6826	NPC207757
Remote Similarity	0.6826	NPC5238
Remote Similarity	0.6826	NPC204828
Remote Similarity	0.6826	NPC469817
Remote Similarity	0.6826	NPC276588
Remote Similarity	0.6826	NPC54379
Remote Similarity	0.6826	NPC184026
Remote Similarity	0.6826	NPC189266
Remote Similarity	0.6826	NPC2413
Remote Similarity	0.6826	NPC110416
Remote Similarity	0.6826	NPC193949
Remote Similarity	0.6821	NPC320242
Remote Similarity	0.6807	NPC476580
Remote Similarity	0.6807	NPC223124
Remote Similarity	0.6805	NPC477080

Drug Structure

NPD2120 OpenBabel08211701392D 21 22 0 0 1 0 0 0 0 0999 V2000 -0.2579 3.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 2 5 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 1 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007180
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	272.15
ALogP	0.4511
MLogP	2.78
XLogP	2.581
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	41.57
RO5 Violation	0