NPASS drugs

Drug Information

Drug ID:	NPD2986
Drug Name:	Tecalcet Hydrochloride
Molecular Formula:	C18H22ClNO.ClH
Canonical SMILES:	COc1cccc(c1)[C@H](NCCCc1ccccc1Cl)C.Cl
Standard InCHI:	InChI=1S/C18H22ClNO.ClH/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19;/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3;1H/t14-;/m1./s1
Standard InCHIKey:	YJXUXANREVNZLH-PFEQFJNWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2986

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	193
0.1-0.2	1587
0.2-0.3	8693
0.3-0.4	3858
0.4-0.5	8802
0.5-0.6	6635
0.6-0.7	1017
0.7-0.8	104
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	0.8134	NPC217277
Intermediate Similarity	0.7829	NPC21890
Intermediate Similarity	0.7778	NPC253429
Intermediate Similarity	0.777	NPC172403
Intermediate Similarity	0.7714	NPC471306
Intermediate Similarity	0.7714	NPC471321
Intermediate Similarity	0.7682	NPC60538
Intermediate Similarity	0.7682	NPC207824
Intermediate Similarity	0.7664	NPC471314
Intermediate Similarity	0.7664	NPC471315
Intermediate Similarity	0.7622	NPC160692
Intermediate Similarity	0.7597	NPC97811
Intermediate Similarity	0.7582	NPC277669
Intermediate Similarity	0.7582	NPC76213
Intermediate Similarity	0.7551	NPC314682
Intermediate Similarity	0.7536	NPC298486
Intermediate Similarity	0.7519	NPC186469
Intermediate Similarity	0.75	NPC213206
Intermediate Similarity	0.75	NPC474915
Intermediate Similarity	0.75	NPC188163
Intermediate Similarity	0.75	NPC328750
Intermediate Similarity	0.7484	NPC477564
Intermediate Similarity	0.7484	NPC2295
Intermediate Similarity	0.7482	NPC328267
Intermediate Similarity	0.7464	NPC211992
Intermediate Similarity	0.7445	NPC471308
Intermediate Similarity	0.7445	NPC17388
Intermediate Similarity	0.7445	NPC53596
Intermediate Similarity	0.7445	NPC289330
Intermediate Similarity	0.7445	NPC160120
Intermediate Similarity	0.7444	NPC26524
Intermediate Similarity	0.7431	NPC118419
Intermediate Similarity	0.7389	NPC126519
Intermediate Similarity	0.7389	NPC203784
Intermediate Similarity	0.7389	NPC170503
Intermediate Similarity	0.7383	NPC470925
Intermediate Similarity	0.7364	NPC42383
Intermediate Similarity	0.7351	NPC294249
Intermediate Similarity	0.7325	NPC187022
Intermediate Similarity	0.7325	NPC80129
Intermediate Similarity	0.7303	NPC185838
Intermediate Similarity	0.7297	NPC231163
Intermediate Similarity	0.7297	NPC318591
Intermediate Similarity	0.7292	NPC160193
Intermediate Similarity	0.7285	NPC128019
Intermediate Similarity	0.7285	NPC476567
Intermediate Similarity	0.7285	NPC136860
Intermediate Similarity	0.7279	NPC11147
Intermediate Similarity	0.7278	NPC29647
Intermediate Similarity	0.7267	NPC323204
Intermediate Similarity	0.7234	NPC255253
Intermediate Similarity	0.7233	NPC79328
Intermediate Similarity	0.7226	NPC120075
Intermediate Similarity	0.7208	NPC179825
Intermediate Similarity	0.7208	NPC191376
Intermediate Similarity	0.7208	NPC51957
Intermediate Similarity	0.7208	NPC476151
Intermediate Similarity	0.7208	NPC321505
Intermediate Similarity	0.7208	NPC476144
Intermediate Similarity	0.7208	NPC16107
Intermediate Similarity	0.7208	NPC210437
Intermediate Similarity	0.7208	NPC106295
Intermediate Similarity	0.7194	NPC321133
Intermediate Similarity	0.7188	NPC7393
Intermediate Similarity	0.7181	NPC193528
Intermediate Similarity	0.7179	NPC13397
Intermediate Similarity	0.7161	NPC476571
Intermediate Similarity	0.7161	NPC24233
Intermediate Similarity	0.7161	NPC135538
Intermediate Similarity	0.7161	NPC428
Intermediate Similarity	0.7161	NPC147390
Intermediate Similarity	0.7161	NPC475959
Intermediate Similarity	0.7161	NPC246587
Intermediate Similarity	0.7161	NPC7467
Intermediate Similarity	0.716	NPC475393
Intermediate Similarity	0.7143	NPC325568
Intermediate Similarity	0.7133	NPC318965
Intermediate Similarity	0.7115	NPC477565
Intermediate Similarity	0.7115	NPC103379
Intermediate Similarity	0.7097	NPC144863
Intermediate Similarity	0.7097	NPC90844
Intermediate Similarity	0.7097	NPC253883
Intermediate Similarity	0.7097	NPC95075
Intermediate Similarity	0.7073	NPC81247
Intermediate Similarity	0.7073	NPC86144
Intermediate Similarity	0.7073	NPC35627
Intermediate Similarity	0.7073	NPC304659
Intermediate Similarity	0.7073	NPC476573
Intermediate Similarity	0.7055	NPC262641
Intermediate Similarity	0.7027	NPC266425
Intermediate Similarity	0.7025	NPC326316
Intermediate Similarity	0.7025	NPC81733
Intermediate Similarity	0.702	NPC219233
Intermediate Similarity	0.702	NPC170170
Intermediate Similarity	0.702	NPC211468
Intermediate Similarity	0.7014	NPC141739
Intermediate Similarity	0.7014	NPC320242
Intermediate Similarity	0.7014	NPC136112
Intermediate Similarity	0.7012	NPC209377
Intermediate Similarity	0.7012	NPC4138
Intermediate Similarity	0.7012	NPC284183
Intermediate Similarity	0.7012	NPC121275
Intermediate Similarity	0.7006	NPC92541
Intermediate Similarity	0.7006	NPC219162
Intermediate Similarity	0.7	NPC43275
Remote Similarity	0.6974	NPC323123
Remote Similarity	0.697	NPC195392
Remote Similarity	0.697	NPC193853
Remote Similarity	0.697	NPC56887
Remote Similarity	0.697	NPC223077
Remote Similarity	0.6968	NPC130926
Remote Similarity	0.6966	NPC301713
Remote Similarity	0.6966	NPC218323
Remote Similarity	0.6966	NPC8058
Remote Similarity	0.6962	NPC220858
Remote Similarity	0.6962	NPC88249
Remote Similarity	0.6962	NPC97221
Remote Similarity	0.6962	NPC192768
Remote Similarity	0.6962	NPC151895
Remote Similarity	0.6957	NPC37205
Remote Similarity	0.6957	NPC160931
Remote Similarity	0.6954	NPC471316
Remote Similarity	0.6951	NPC189470
Remote Similarity	0.6928	NPC204947
Remote Similarity	0.6918	NPC291847
Remote Similarity	0.6918	NPC476568
Remote Similarity	0.6909	NPC2770
Remote Similarity	0.6909	NPC39103
Remote Similarity	0.6905	NPC475215
Remote Similarity	0.6905	NPC108434
Remote Similarity	0.6899	NPC470161
Remote Similarity	0.6894	NPC204828
Remote Similarity	0.6894	NPC41178
Remote Similarity	0.6894	NPC469817
Remote Similarity	0.6894	NPC216459
Remote Similarity	0.6894	NPC276588
Remote Similarity	0.6894	NPC54379
Remote Similarity	0.6894	NPC189266
Remote Similarity	0.6894	NPC184026
Remote Similarity	0.6894	NPC295691
Remote Similarity	0.6894	NPC2413
Remote Similarity	0.6894	NPC278799
Remote Similarity	0.6894	NPC110416
Remote Similarity	0.6894	NPC207757
Remote Similarity	0.6894	NPC138487
Remote Similarity	0.6894	NPC172765
Remote Similarity	0.6894	NPC193949
Remote Similarity	0.6894	NPC249797
Remote Similarity	0.6894	NPC5238
Remote Similarity	0.6894	NPC39701
Remote Similarity	0.6894	NPC127674
Remote Similarity	0.6889	NPC24777
Remote Similarity	0.6887	NPC231884
Remote Similarity	0.6887	NPC167944
Remote Similarity	0.6887	NPC7018
Remote Similarity	0.6887	NPC301050
Remote Similarity	0.6887	NPC131204
Remote Similarity	0.6887	NPC42793
Remote Similarity	0.6875	NPC210148
Remote Similarity	0.6875	NPC140359
Remote Similarity	0.6875	NPC13020
Remote Similarity	0.6875	NPC233029
Remote Similarity	0.6875	NPC26601
Remote Similarity	0.6864	NPC477020
Remote Similarity	0.6864	NPC192135
Remote Similarity	0.6864	NPC66341
Remote Similarity	0.6852	NPC25084
Remote Similarity	0.6852	NPC146288
Remote Similarity	0.6852	NPC247639
Remote Similarity	0.6846	NPC300020
Remote Similarity	0.6846	NPC302171
Remote Similarity	0.6846	NPC130595
Remote Similarity	0.6846	NPC93882
Remote Similarity	0.6846	NPC33338
Remote Similarity	0.6845	NPC109925
Remote Similarity	0.6845	NPC69712
Remote Similarity	0.6845	NPC26240
Remote Similarity	0.6845	NPC6152
Remote Similarity	0.6845	NPC477562
Remote Similarity	0.6835	NPC130941
Remote Similarity	0.6831	NPC263835
Remote Similarity	0.6828	NPC105513
Remote Similarity	0.6824	NPC246991
Remote Similarity	0.6821	NPC475828
Remote Similarity	0.6821	NPC237227
Remote Similarity	0.6818	NPC204546
Remote Similarity	0.681	NPC476572
Remote Similarity	0.6803	NPC251571
Remote Similarity	0.68	NPC6854
Remote Similarity	0.68	NPC313737
Remote Similarity	0.68	NPC285078
Remote Similarity	0.679	NPC325871
Remote Similarity	0.679	NPC123323
Remote Similarity	0.679	NPC93593
Remote Similarity	0.679	NPC76079
Remote Similarity	0.679	NPC99659
Remote Similarity	0.6779	NPC114102
Remote Similarity	0.677	NPC114124
Remote Similarity	0.6767	NPC241224
Remote Similarity	0.6759	NPC211218

Drug Structure

NPD2986 OpenBabel08211702562D 23 23 0 0 1 0 0 0 0 0999 V2000 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -1.7403 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 1 1 1 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	303.14
ALogP	0.059
MLogP	3.11
XLogP	5.413
HDA	1
HBD	1
Rotatable Bonds	10
TPSA	21.26
RO5 Violation	1