NPASS drugs

Drug Information

Drug ID:	NPD5967
Drug Name:	Idanpramine
Molecular Formula:	C24H29N3O4
Canonical SMILES:	COc1ccc(cc1)C1(N=C(N(C1=O)CCN1CCCCC1)O)c1ccc(cc1)OC
Standard InCHI:	InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)
Standard InCHIKey:	HVYGXNYMNHSBGD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5967

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	161
0.1-0.2	922
0.2-0.3	3409
0.3-0.4	9108
0.4-0.5	3288
0.5-0.6	12186
0.6-0.7	1706
0.7-0.8	110
0.8-0.85	0
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	0.7911	NPC9373
Intermediate Similarity	0.7778	NPC266425
Intermediate Similarity	0.7763	NPC257390
Intermediate Similarity	0.7697	NPC287757
Intermediate Similarity	0.7697	NPC319320
Intermediate Similarity	0.7611	NPC204970
Intermediate Similarity	0.7593	NPC324081
Intermediate Similarity	0.7514	NPC164608
Intermediate Similarity	0.75	NPC174629
Intermediate Similarity	0.7469	NPC189908
Intermediate Similarity	0.7389	NPC473360
Intermediate Similarity	0.7386	NPC218323
Intermediate Similarity	0.7374	NPC315542
Intermediate Similarity	0.7374	NPC102760
Intermediate Similarity	0.7355	NPC120251
Intermediate Similarity	0.7345	NPC222524
Intermediate Similarity	0.7345	NPC32064
Intermediate Similarity	0.7329	NPC188163
Intermediate Similarity	0.7329	NPC213206
Intermediate Similarity	0.7329	NPC474915
Intermediate Similarity	0.7329	NPC328750
Intermediate Similarity	0.7301	NPC16188
Intermediate Similarity	0.7283	NPC231198
Intermediate Similarity	0.7267	NPC314682
Intermediate Similarity	0.7267	NPC254700
Intermediate Similarity	0.7256	NPC185838
Intermediate Similarity	0.7256	NPC130926
Intermediate Similarity	0.725	NPC471316
Intermediate Similarity	0.7246	NPC274026
Intermediate Similarity	0.7229	NPC24233
Intermediate Similarity	0.7229	NPC246587
Intermediate Similarity	0.7229	NPC135538
Intermediate Similarity	0.7229	NPC428
Intermediate Similarity	0.7229	NPC476571
Intermediate Similarity	0.7229	NPC147390
Intermediate Similarity	0.7215	NPC132308
Intermediate Similarity	0.7213	NPC283207
Intermediate Similarity	0.7188	NPC106606
Intermediate Similarity	0.7182	NPC138083
Intermediate Similarity	0.7169	NPC179825
Intermediate Similarity	0.7169	NPC321505
Intermediate Similarity	0.7169	NPC191376
Intermediate Similarity	0.7168	NPC471771
Intermediate Similarity	0.7168	NPC304074
Intermediate Similarity	0.7168	NPC290755
Intermediate Similarity	0.716	NPC82285
Intermediate Similarity	0.716	NPC133011
Intermediate Similarity	0.7158	NPC477259
Intermediate Similarity	0.7158	NPC169387
Intermediate Similarity	0.7152	NPC321133
Intermediate Similarity	0.7143	NPC276120
Intermediate Similarity	0.7143	NPC225745
Intermediate Similarity	0.7135	NPC469243
Intermediate Similarity	0.7135	NPC475544
Intermediate Similarity	0.7134	NPC136860
Intermediate Similarity	0.7134	NPC128019
Intermediate Similarity	0.7134	NPC476567
Intermediate Similarity	0.7126	NPC475959
Intermediate Similarity	0.7126	NPC233702
Intermediate Similarity	0.7126	NPC473502
Intermediate Similarity	0.7125	NPC138365
Intermediate Similarity	0.7125	NPC237227
Intermediate Similarity	0.7117	NPC470925
Intermediate Similarity	0.711	NPC223207
Intermediate Similarity	0.7107	NPC169766
Intermediate Similarity	0.7101	NPC119669
Intermediate Similarity	0.7099	NPC150712
Intermediate Similarity	0.7088	NPC473007
Intermediate Similarity	0.7083	NPC202198
Intermediate Similarity	0.7081	NPC242159
Intermediate Similarity	0.7081	NPC313694
Intermediate Similarity	0.7081	NPC477526
Intermediate Similarity	0.7074	NPC24228
Intermediate Similarity	0.707	NPC283079
Intermediate Similarity	0.707	NPC471306
Intermediate Similarity	0.707	NPC471321
Intermediate Similarity	0.7066	NPC51957
Intermediate Similarity	0.7066	NPC476144
Intermediate Similarity	0.7066	NPC476151
Intermediate Similarity	0.7066	NPC106295
Intermediate Similarity	0.7066	NPC16107
Intermediate Similarity	0.7066	NPC210437
Intermediate Similarity	0.7063	NPC29650
Intermediate Similarity	0.7052	NPC59028
Intermediate Similarity	0.7052	NPC92191
Intermediate Similarity	0.7049	NPC116007
Intermediate Similarity	0.7044	NPC470392
Intermediate Similarity	0.7041	NPC97221
Intermediate Similarity	0.7041	NPC220858
Intermediate Similarity	0.7041	NPC13397
Intermediate Similarity	0.7041	NPC88249
Intermediate Similarity	0.7041	NPC192768
Intermediate Similarity	0.7041	NPC478189
Intermediate Similarity	0.7041	NPC151895
Intermediate Similarity	0.7027	NPC174122
Intermediate Similarity	0.7027	NPC29531
Intermediate Similarity	0.7027	NPC64140
Intermediate Similarity	0.7027	NPC208890
Intermediate Similarity	0.7027	NPC473008
Intermediate Similarity	0.7024	NPC7467
Intermediate Similarity	0.7022	NPC476227
Intermediate Similarity	0.7019	NPC11147
Intermediate Similarity	0.7019	NPC180647
Intermediate Similarity	0.7019	NPC196708
Intermediate Similarity	0.7013	NPC471314
Intermediate Similarity	0.7013	NPC471315
Intermediate Similarity	0.7011	NPC135006
Intermediate Similarity	0.7011	NPC472923
Intermediate Similarity	0.7011	NPC329731
Intermediate Similarity	0.7	NPC476568
Remote Similarity	0.6995	NPC235194
Remote Similarity	0.6994	NPC476989
Remote Similarity	0.6994	NPC231572
Remote Similarity	0.699	NPC476651
Remote Similarity	0.6989	NPC280022
Remote Similarity	0.6983	NPC196243
Remote Similarity	0.6982	NPC207824
Remote Similarity	0.6982	NPC60538
Remote Similarity	0.6982	NPC103379
Remote Similarity	0.6982	NPC477565
Remote Similarity	0.6978	NPC99723
Remote Similarity	0.6978	NPC27887
Remote Similarity	0.6977	NPC2413
Remote Similarity	0.6977	NPC249797
Remote Similarity	0.6977	NPC127674
Remote Similarity	0.6977	NPC5238
Remote Similarity	0.6977	NPC295691
Remote Similarity	0.6977	NPC172765
Remote Similarity	0.6977	NPC469817
Remote Similarity	0.6977	NPC276588
Remote Similarity	0.6977	NPC193949
Remote Similarity	0.6977	NPC39701
Remote Similarity	0.6977	NPC204828
Remote Similarity	0.6977	NPC207757
Remote Similarity	0.6977	NPC110416
Remote Similarity	0.6977	NPC278799
Remote Similarity	0.6977	NPC184026
Remote Similarity	0.6977	NPC189266
Remote Similarity	0.6977	NPC54379
Remote Similarity	0.6973	NPC234069
Remote Similarity	0.6966	NPC137627
Remote Similarity	0.6966	NPC241055
Remote Similarity	0.6961	NPC39822
Remote Similarity	0.6959	NPC148898
Remote Similarity	0.6952	NPC473004
Remote Similarity	0.6949	NPC196091
Remote Similarity	0.6949	NPC198254
Remote Similarity	0.6949	NPC274198
Remote Similarity	0.6949	NPC276506
Remote Similarity	0.6937	NPC118419
Remote Similarity	0.6933	NPC193528
Remote Similarity	0.6932	NPC476569
Remote Similarity	0.6931	NPC477258
Remote Similarity	0.6931	NPC149962
Remote Similarity	0.6919	NPC4910
Remote Similarity	0.691	NPC89831
Remote Similarity	0.6906	NPC97526
Remote Similarity	0.6906	NPC475421
Remote Similarity	0.6906	NPC119652
Remote Similarity	0.6901	NPC76213
Remote Similarity	0.6901	NPC277669
Remote Similarity	0.6901	NPC476579
Remote Similarity	0.6901	NPC473580
Remote Similarity	0.6899	NPC172403
Remote Similarity	0.6898	NPC28510
Remote Similarity	0.6898	NPC473407
Remote Similarity	0.6898	NPC473378
Remote Similarity	0.6897	NPC475326
Remote Similarity	0.6895	NPC144314
Remote Similarity	0.6893	NPC471651
Remote Similarity	0.6888	NPC205926
Remote Similarity	0.6886	NPC125852
Remote Similarity	0.6882	NPC219162
Remote Similarity	0.6879	NPC216459
Remote Similarity	0.6879	NPC138487
Remote Similarity	0.6879	NPC41178
Remote Similarity	0.6878	NPC198401
Remote Similarity	0.6878	NPC471563
Remote Similarity	0.6875	NPC153631
Remote Similarity	0.6872	NPC306804
Remote Similarity	0.6872	NPC475532
Remote Similarity	0.6865	NPC83511
Remote Similarity	0.6864	NPC473491
Remote Similarity	0.6864	NPC95075
Remote Similarity	0.6864	NPC253883
Remote Similarity	0.6864	NPC90844
Remote Similarity	0.6863	NPC43275
Remote Similarity	0.6862	NPC226708
Remote Similarity	0.686	NPC58661
Remote Similarity	0.686	NPC210148
Remote Similarity	0.686	NPC233029
Remote Similarity	0.686	NPC26601
Remote Similarity	0.6859	NPC50548
Remote Similarity	0.6857	NPC216816
Remote Similarity	0.6857	NPC221864
Remote Similarity	0.6857	NPC111485
Remote Similarity	0.6856	NPC473460
Remote Similarity	0.6845	NPC473569
Remote Similarity	0.6842	NPC323948
Remote Similarity	0.6839	NPC247639

Drug Structure

NPD5967 OpenBabel08211708292D 32 35 0 0 0 0 0 0 0 0999 V2000 4.7813 2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 -2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 -3.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -3.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 1.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -2.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 -1.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 -2.0201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -1.2727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -2.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 0.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 1.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -2.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -0.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 18 2 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 26 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 29 32 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	423.22
ALogP	-1.3909
MLogP	3.33
XLogP	3.577
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	74.6
RO5 Violation	0