NPASS drugs

Drug Information

Drug ID:	NPD3123
Drug Name:	VSN-16R (muscular spasm), Canbex Therapeutics
Molecular Formula:	C18H26N2O3
Canonical SMILES:	OC[C@H](N=C(c1cccc(c1)/C=CCCCC(=O)N(C)C)O)C
Standard InCHI:	InChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23)/b8-5-/t14-/m1/s1
Standard InCHIKey:	SVYRYFAUQHVGAI-BMWLXYDHSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3123

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	508
0.2-0.3	2320
0.3-0.4	8940
0.4-0.5	12718
0.5-0.6	5462
0.6-0.7	742
0.7-0.8	127
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	0.8142	NPC211551
Intermediate Similarity	0.7963	NPC265521
Intermediate Similarity	0.7953	NPC469666
Intermediate Similarity	0.7788	NPC214200
Intermediate Similarity	0.7788	NPC228400
Intermediate Similarity	0.775	NPC276949
Intermediate Similarity	0.775	NPC35850
Intermediate Similarity	0.7717	NPC4974
Intermediate Similarity	0.7686	NPC33742
Intermediate Similarity	0.7679	NPC33168
Intermediate Similarity	0.76	NPC190663
Intermediate Similarity	0.7589	NPC3371
Intermediate Similarity	0.7563	NPC292758
Intermediate Similarity	0.7563	NPC65855
Intermediate Similarity	0.7559	NPC6975
Intermediate Similarity	0.75	NPC198747
Intermediate Similarity	0.75	NPC470545
Intermediate Similarity	0.748	NPC474862
Intermediate Similarity	0.748	NPC160493
Intermediate Similarity	0.7462	NPC210950
Intermediate Similarity	0.7462	NPC199738
Intermediate Similarity	0.7458	NPC45033
Intermediate Similarity	0.7458	NPC471447
Intermediate Similarity	0.744	NPC470546
Intermediate Similarity	0.7419	NPC470544
Intermediate Similarity	0.7414	NPC318154
Intermediate Similarity	0.7402	NPC202521
Intermediate Similarity	0.7388	NPC132847
Intermediate Similarity	0.7364	NPC285394
Intermediate Similarity	0.7344	NPC109151
Intermediate Similarity	0.7333	NPC474855
Intermediate Similarity	0.7333	NPC273907
Intermediate Similarity	0.7333	NPC90194
Intermediate Similarity	0.7333	NPC475598
Intermediate Similarity	0.7333	NPC118099
Intermediate Similarity	0.7333	NPC76785
Intermediate Similarity	0.7333	NPC79465
Intermediate Similarity	0.7333	NPC9687
Intermediate Similarity	0.7333	NPC476102
Intermediate Similarity	0.7333	NPC474811
Intermediate Similarity	0.7333	NPC151706
Intermediate Similarity	0.7333	NPC475318
Intermediate Similarity	0.7333	NPC260045
Intermediate Similarity	0.7333	NPC49577
Intermediate Similarity	0.7333	NPC474787
Intermediate Similarity	0.7333	NPC293377
Intermediate Similarity	0.7323	NPC476990
Intermediate Similarity	0.7308	NPC474479
Intermediate Similarity	0.7299	NPC153007
Intermediate Similarity	0.7288	NPC147000
Intermediate Similarity	0.7288	NPC304761
Intermediate Similarity	0.7288	NPC150254
Intermediate Similarity	0.7288	NPC226778
Intermediate Similarity	0.728	NPC239357
Intermediate Similarity	0.7273	NPC17374
Intermediate Similarity	0.7266	NPC71684
Intermediate Similarity	0.7234	NPC311658
Intermediate Similarity	0.7209	NPC252878
Intermediate Similarity	0.7197	NPC476353
Intermediate Similarity	0.7197	NPC319766
Intermediate Similarity	0.7188	NPC476183
Intermediate Similarity	0.7188	NPC80150
Intermediate Similarity	0.7185	NPC328070
Intermediate Similarity	0.7177	NPC474544
Intermediate Similarity	0.7177	NPC1986
Intermediate Similarity	0.7176	NPC101719
Intermediate Similarity	0.7167	NPC327481
Intermediate Similarity	0.7165	NPC220698
Intermediate Similarity	0.7164	NPC130309
Intermediate Similarity	0.7163	NPC81026
Intermediate Similarity	0.7155	NPC108606
Intermediate Similarity	0.7155	NPC164514
Intermediate Similarity	0.7155	NPC303611
Intermediate Similarity	0.7155	NPC226096
Intermediate Similarity	0.7155	NPC290515
Intermediate Similarity	0.7154	NPC46427
Intermediate Similarity	0.7143	NPC194390
Intermediate Similarity	0.7143	NPC88267
Intermediate Similarity	0.7143	NPC224610
Intermediate Similarity	0.7143	NPC113326
Intermediate Similarity	0.7143	NPC296712
Intermediate Similarity	0.7133	NPC254798
Intermediate Similarity	0.7132	NPC476281
Intermediate Similarity	0.7132	NPC476184
Intermediate Similarity	0.713	NPC25565
Intermediate Similarity	0.7121	NPC65310
Intermediate Similarity	0.7119	NPC327226
Intermediate Similarity	0.7111	NPC246079
Intermediate Similarity	0.7103	NPC262166
Intermediate Similarity	0.7101	NPC313694
Intermediate Similarity	0.7101	NPC473055
Intermediate Similarity	0.7101	NPC242159
Intermediate Similarity	0.7101	NPC473052
Intermediate Similarity	0.7099	NPC222466
Intermediate Similarity	0.7094	NPC12730
Intermediate Similarity	0.7092	NPC266741
Intermediate Similarity	0.7092	NPC471680
Intermediate Similarity	0.7092	NPC473922
Intermediate Similarity	0.7069	NPC475439
Intermediate Similarity	0.7069	NPC473501
Intermediate Similarity	0.7063	NPC317254
Intermediate Similarity	0.7063	NPC188010
Intermediate Similarity	0.7055	NPC39431
Intermediate Similarity	0.7054	NPC478016
Intermediate Similarity	0.7054	NPC478014
Intermediate Similarity	0.7054	NPC200964
Intermediate Similarity	0.7054	NPC478015
Intermediate Similarity	0.705	NPC471201
Intermediate Similarity	0.705	NPC322526
Intermediate Similarity	0.7045	NPC472414
Intermediate Similarity	0.7043	NPC303045
Intermediate Similarity	0.7043	NPC161972
Intermediate Similarity	0.7043	NPC58674
Intermediate Similarity	0.7042	NPC314358
Intermediate Similarity	0.7031	NPC310467
Intermediate Similarity	0.7031	NPC314992
Intermediate Similarity	0.7029	NPC127741
Intermediate Similarity	0.7023	NPC175726
Intermediate Similarity	0.7023	NPC476278
Intermediate Similarity	0.7023	NPC474082
Intermediate Similarity	0.7023	NPC472415
Intermediate Similarity	0.7021	NPC314388
Intermediate Similarity	0.7021	NPC315283
Intermediate Similarity	0.7008	NPC285926
Intermediate Similarity	0.7008	NPC14672
Intermediate Similarity	0.7008	NPC315276
Intermediate Similarity	0.7007	NPC476268
Intermediate Similarity	0.7	NPC150712
Remote Similarity	0.6993	NPC16188
Remote Similarity	0.6993	NPC328824
Remote Similarity	0.6991	NPC172128
Remote Similarity	0.6985	NPC257390
Remote Similarity	0.6984	NPC118202
Remote Similarity	0.6977	NPC319950
Remote Similarity	0.6972	NPC316008
Remote Similarity	0.6972	NPC313867
Remote Similarity	0.697	NPC476241
Remote Similarity	0.697	NPC476260
Remote Similarity	0.6966	NPC473491
Remote Similarity	0.696	NPC273814
Remote Similarity	0.696	NPC474584
Remote Similarity	0.6953	NPC169328
Remote Similarity	0.695	NPC251439
Remote Similarity	0.695	NPC91953
Remote Similarity	0.6935	NPC319579
Remote Similarity	0.6935	NPC474149
Remote Similarity	0.6934	NPC287401
Remote Similarity	0.6934	NPC3202
Remote Similarity	0.693	NPC226438
Remote Similarity	0.6923	NPC311242
Remote Similarity	0.6917	NPC47667
Remote Similarity	0.6917	NPC471317
Remote Similarity	0.6917	NPC476179
Remote Similarity	0.6917	NPC164859
Remote Similarity	0.6917	NPC476125
Remote Similarity	0.6906	NPC6570
Remote Similarity	0.6899	NPC237420
Remote Similarity	0.6897	NPC20142
Remote Similarity	0.6897	NPC215351
Remote Similarity	0.6892	NPC256689
Remote Similarity	0.6892	NPC123011
Remote Similarity	0.6891	NPC469481
Remote Similarity	0.6891	NPC469457
Remote Similarity	0.6889	NPC473322
Remote Similarity	0.6889	NPC477839
Remote Similarity	0.6889	NPC472413
Remote Similarity	0.6889	NPC116057
Remote Similarity	0.6889	NPC71271
Remote Similarity	0.6889	NPC111428
Remote Similarity	0.6889	NPC311753
Remote Similarity	0.6885	NPC231705
Remote Similarity	0.6885	NPC191215
Remote Similarity	0.6885	NPC274089
Remote Similarity	0.6884	NPC248283
Remote Similarity	0.688	NPC269340
Remote Similarity	0.6879	NPC476989
Remote Similarity	0.6879	NPC197921
Remote Similarity	0.6875	NPC475578
Remote Similarity	0.6875	NPC82963
Remote Similarity	0.6875	NPC135121
Remote Similarity	0.6875	NPC2265
Remote Similarity	0.6864	NPC322598
Remote Similarity	0.6861	NPC45191
Remote Similarity	0.6861	NPC326966
Remote Similarity	0.6855	NPC258056
Remote Similarity	0.6849	NPC324081
Remote Similarity	0.6846	NPC283760
Remote Similarity	0.6842	NPC22746
Remote Similarity	0.6842	NPC307020
Remote Similarity	0.6842	NPC258627
Remote Similarity	0.6838	NPC325651
Remote Similarity	0.6838	NPC478147
Remote Similarity	0.6829	NPC142297
Remote Similarity	0.6828	NPC9373
Remote Similarity	0.6824	NPC275839
Remote Similarity	0.6822	NPC311737
Remote Similarity	0.6822	NPC38458
Remote Similarity	0.6818	NPC169485
Remote Similarity	0.6818	NPC142577
Remote Similarity	0.6818	NPC146703

Drug Structure

NPD3123 OpenBabel08211702562D 25 25 0 0 1 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -0.8660 -1.5000 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 -1.0000 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 -4.3301 -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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 2 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 -0.0000 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 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 1 1 1 0 0 0 14 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 3 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001631
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.19
ALogP	-0.6015
MLogP	2.89
XLogP	3.767
HDA	5
HBD	2
Rotatable Bonds	14
TPSA	73.13
RO5 Violation	0