NPASS drugs

Drug Information

Drug ID:	NPD2870
Drug Name:	Triflupromazine Hydrochloride
Molecular Formula:	C18H19F3N2S.ClH
Canonical SMILES:	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C.Cl
Standard InCHI:	InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
Standard InCHIKey:	FTNWXGFYRHWUKG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2870

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	565
0.1-0.2	7138
0.2-0.3	12336
0.3-0.4	7576
0.4-0.5	2664
0.5-0.6	572
0.6-0.7	36
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	0.9587	NPC473417
Intermediate Similarity	0.7949	NPC291610
Intermediate Similarity	0.7667	NPC328877
Remote Similarity	0.6711	NPC321617
Remote Similarity	0.6667	NPC434
Remote Similarity	0.6667	NPC313449
Remote Similarity	0.6667	NPC79618
Remote Similarity	0.6617	NPC187036
Remote Similarity	0.6617	NPC296163
Remote Similarity	0.6615	NPC302790
Remote Similarity	0.6594	NPC475915
Remote Similarity	0.6544	NPC192209
Remote Similarity	0.6519	NPC288232
Remote Similarity	0.6479	NPC252794
Remote Similarity	0.6475	NPC470926
Remote Similarity	0.6447	NPC320863
Remote Similarity	0.6389	NPC328590
Remote Similarity	0.6377	NPC264580
Remote Similarity	0.625	NPC229477
Remote Similarity	0.6214	NPC226143
Remote Similarity	0.6207	NPC476140
Remote Similarity	0.6174	NPC313352
Remote Similarity	0.6159	NPC218710
Remote Similarity	0.6154	NPC239854
Remote Similarity	0.6127	NPC257490
Remote Similarity	0.6125	NPC161108
Remote Similarity	0.6119	NPC164802
Remote Similarity	0.6118	NPC251722
Remote Similarity	0.6118	NPC314102
Remote Similarity	0.6096	NPC476950
Remote Similarity	0.6096	NPC145754
Remote Similarity	0.6083	NPC104070
Remote Similarity	0.6065	NPC88121
Remote Similarity	0.6063	NPC329430
Remote Similarity	0.6034	NPC271642
Remote Similarity	0.6032	NPC108800
Remote Similarity	0.6028	NPC81561
Remote Similarity	0.6014	NPC9856
Remote Similarity	0.6	NPC191444
Remote Similarity	0.5986	NPC291962
Remote Similarity	0.5986	NPC162689
Remote Similarity	0.5986	NPC177684
Remote Similarity	0.5986	NPC54102
Remote Similarity	0.5986	NPC478079
Remote Similarity	0.5959	NPC122718
Remote Similarity	0.5957	NPC148140
Remote Similarity	0.595	NPC134825
Remote Similarity	0.5949	NPC469735
Remote Similarity	0.5948	NPC98976
Remote Similarity	0.5944	NPC112373
Remote Similarity	0.5944	NPC258531
Remote Similarity	0.5944	NPC161956
Remote Similarity	0.5935	NPC22082
Remote Similarity	0.5935	NPC186284
Remote Similarity	0.5933	NPC282398
Remote Similarity	0.592	NPC173991
Remote Similarity	0.592	NPC176858
Remote Similarity	0.5912	NPC469740
Remote Similarity	0.5902	NPC169016
Remote Similarity	0.5901	NPC33421
Remote Similarity	0.5901	NPC148592
Remote Similarity	0.5897	NPC59084
Remote Similarity	0.5887	NPC262295
Remote Similarity	0.5887	NPC313673
Remote Similarity	0.5882	NPC471123
Remote Similarity	0.5875	NPC109787
Remote Similarity	0.5871	NPC130251
Remote Similarity	0.5862	NPC265605
Remote Similarity	0.5862	NPC268534
Remote Similarity	0.5862	NPC48564
Remote Similarity	0.5862	NPC182570
Remote Similarity	0.586	NPC473868
Remote Similarity	0.586	NPC63157
Remote Similarity	0.585	NPC476322
Remote Similarity	0.5849	NPC264589
Remote Similarity	0.584	NPC297532
Remote Similarity	0.5833	NPC104483
Remote Similarity	0.5828	NPC53044
Remote Similarity	0.5823	NPC20144
Remote Similarity	0.5818	NPC316910
Remote Similarity	0.5817	NPC300299
Remote Similarity	0.5811	NPC273714
Remote Similarity	0.5806	NPC469560
Remote Similarity	0.5804	NPC297486
Remote Similarity	0.5804	NPC471402
Remote Similarity	0.5804	NPC240136
Remote Similarity	0.5802	NPC206592
Remote Similarity	0.5796	NPC2949
Remote Similarity	0.5793	NPC215519
Remote Similarity	0.5789	NPC66699
Remote Similarity	0.5786	NPC57051
Remote Similarity	0.5782	NPC46358
Remote Similarity	0.5779	NPC198988
Remote Similarity	0.5778	NPC474695
Remote Similarity	0.5776	NPC21605
Remote Similarity	0.5769	NPC169433
Remote Similarity	0.5767	NPC470233
Remote Similarity	0.5764	NPC91958
Remote Similarity	0.5762	NPC476131
Remote Similarity	0.5752	NPC184437
Remote Similarity	0.5748	NPC78154
Remote Similarity	0.5746	NPC474430
Remote Similarity	0.5737	NPC175916
Remote Similarity	0.5734	NPC476566
Remote Similarity	0.5732	NPC316811
Remote Similarity	0.5732	NPC315348
Remote Similarity	0.5732	NPC88097
Remote Similarity	0.5732	NPC470301
Remote Similarity	0.5732	NPC32002
Remote Similarity	0.5724	NPC69914
Remote Similarity	0.5722	NPC471741
Remote Similarity	0.5714	NPC30445
Remote Similarity	0.5714	NPC111233
Remote Similarity	0.5706	NPC40070
Remote Similarity	0.5699	NPC124636
Remote Similarity	0.5694	NPC228515
Remote Similarity	0.5689	NPC474791
Remote Similarity	0.5689	NPC6436
Remote Similarity	0.5689	NPC56765
Remote Similarity	0.568	NPC258046
Remote Similarity	0.5677	NPC325599
Remote Similarity	0.5676	NPC290094
Remote Similarity	0.5674	NPC314141
Remote Similarity	0.5671	NPC117032
Remote Similarity	0.567	NPC193370
Remote Similarity	0.5667	NPC12857
Remote Similarity	0.5655	NPC143603
Remote Similarity	0.5643	NPC27802
Remote Similarity	0.5641	NPC325252
Remote Similarity	0.5639	NPC323726
Remote Similarity	0.5639	NPC75496
Remote Similarity	0.5638	NPC469308
Remote Similarity	0.5633	NPC301760
Remote Similarity	0.5629	NPC469897
Remote Similarity	0.5616	NPC279385
Remote Similarity	0.5616	NPC179605
Remote Similarity	0.5616	NPC316582
Remote Similarity	0.5615	NPC322040
Remote Similarity	0.5608	NPC329825
Remote Similarity	0.5607	NPC318183
Remote Similarity	0.5605	NPC83214
Remote Similarity	0.5605	NPC150259
Remote Similarity	0.5602	NPC476219
Remote Similarity	0.56	NPC166424
Remote Similarity	0.56	NPC245244
Remote Similarity	0.56	NPC146373

Drug Structure

NPD2870 OpenBabel08211702562D 25 26 0 0 0 0 0 0 0 0999 V2000 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -6.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -0.9808 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 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	352.12
ALogP	1.6549
MLogP	2.78
XLogP	5.475
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	31.78
RO5 Violation	1