NPASS drugs

Drug Information

Drug ID:	NPD7248
Drug Name:	A-74283
Molecular Formula:	C29H34N2O3
Canonical SMILES:	COc1cccc2c1[C@@H]1CN(C[C@H]1CC2)CCCCN1C(=O)C2C(C1=O)C1C=CC2C2C1C=C2
Standard InCHI:	InChI=1S/C29H34N2O3/c1-34-24-6-4-5-17-7-8-18-15-30(16-23(18)25(17)24)13-2-3-14-31-28(32)26-21-11-12-22(27(26)29(31)33)20-10-9-19(20)21/h4-6,9-12,18-23,26-27H,2-3,7-8,13-16H2,1H3/t18-,19?,20?,21?,22?,23-,26?,27?/m1/s1
Standard InCHIKey:	FIVMUTRIOVYDHZ-FKVAYXBUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7248

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	202
0.1-0.2	1095
0.2-0.3	2873
0.3-0.4	8459
0.4-0.5	4782
0.5-0.6	11735
0.6-0.7	1707
0.7-0.8	37
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	0.7665	NPC471396
Intermediate Similarity	0.7543	NPC99723
Intermediate Similarity	0.7389	NPC106606
Intermediate Similarity	0.7386	NPC283079
Intermediate Similarity	0.736	NPC102760
Intermediate Similarity	0.7342	NPC28641
Intermediate Similarity	0.7342	NPC194359
Intermediate Similarity	0.7321	NPC476443
Intermediate Similarity	0.7321	NPC133817
Intermediate Similarity	0.7241	NPC241055
Intermediate Similarity	0.7237	NPC75432
Intermediate Similarity	0.7197	NPC325568
Intermediate Similarity	0.7193	NPC475780
Intermediate Similarity	0.7189	NPC470646
Intermediate Similarity	0.7135	NPC222524
Intermediate Similarity	0.7134	NPC145304
Intermediate Similarity	0.7128	NPC138830
Intermediate Similarity	0.7125	NPC225745
Intermediate Similarity	0.7111	NPC115906
Intermediate Similarity	0.7089	NPC266425
Intermediate Similarity	0.7088	NPC214629
Intermediate Similarity	0.7081	NPC210086
Intermediate Similarity	0.7066	NPC219162
Intermediate Similarity	0.7056	NPC149285
Intermediate Similarity	0.7052	NPC469479
Intermediate Similarity	0.7049	NPC477259
Intermediate Similarity	0.7049	NPC169387
Intermediate Similarity	0.7045	NPC473748
Intermediate Similarity	0.7033	NPC83511
Intermediate Similarity	0.7033	NPC116007
Intermediate Similarity	0.7025	NPC318862
Intermediate Similarity	0.7021	NPC293624
Intermediate Similarity	0.7018	NPC323443
Intermediate Similarity	0.7018	NPC180756
Intermediate Similarity	0.7006	NPC7467
Intermediate Similarity	0.7	NPC180647
Intermediate Similarity	0.7	NPC11147
Remote Similarity	0.6994	NPC470925
Remote Similarity	0.6989	NPC284842
Remote Similarity	0.6983	NPC308267
Remote Similarity	0.6982	NPC119669
Remote Similarity	0.6982	NPC81733
Remote Similarity	0.6982	NPC326316
Remote Similarity	0.6975	NPC150712
Remote Similarity	0.6971	NPC231198
Remote Similarity	0.6971	NPC469505
Remote Similarity	0.6971	NPC168409
Remote Similarity	0.6964	NPC470082
Remote Similarity	0.6964	NPC211296
Remote Similarity	0.6959	NPC244112
Remote Similarity	0.6957	NPC42793
Remote Similarity	0.6957	NPC167944
Remote Similarity	0.6957	NPC124626
Remote Similarity	0.6957	NPC231884
Remote Similarity	0.6954	NPC153631
Remote Similarity	0.6946	NPC95075
Remote Similarity	0.6946	NPC253883
Remote Similarity	0.6946	NPC51957
Remote Similarity	0.6946	NPC210437
Remote Similarity	0.6946	NPC476144
Remote Similarity	0.6946	NPC106295
Remote Similarity	0.6946	NPC16107
Remote Similarity	0.6946	NPC90844
Remote Similarity	0.6935	NPC196231
Remote Similarity	0.6933	NPC314682
Remote Similarity	0.6923	NPC223125
Remote Similarity	0.6923	NPC298339
Remote Similarity	0.6919	NPC146288
Remote Similarity	0.6919	NPC166979
Remote Similarity	0.6919	NPC31311
Remote Similarity	0.6919	NPC234392
Remote Similarity	0.6918	NPC118419
Remote Similarity	0.6914	NPC95366
Remote Similarity	0.6914	NPC248505
Remote Similarity	0.691	NPC474708
Remote Similarity	0.6908	NPC321133
Remote Similarity	0.6905	NPC130941
Remote Similarity	0.6905	NPC470019
Remote Similarity	0.6902	NPC21425
Remote Similarity	0.6902	NPC80337
Remote Similarity	0.6897	NPC306902
Remote Similarity	0.6897	NPC266753
Remote Similarity	0.6897	NPC160298
Remote Similarity	0.6897	NPC232924
Remote Similarity	0.6897	NPC477559
Remote Similarity	0.689	NPC474915
Remote Similarity	0.689	NPC213206
Remote Similarity	0.689	NPC328750
Remote Similarity	0.689	NPC188163
Remote Similarity	0.6878	NPC281629
Remote Similarity	0.6875	NPC183103
Remote Similarity	0.6872	NPC303581
Remote Similarity	0.6872	NPC67978
Remote Similarity	0.6865	NPC230098
Remote Similarity	0.686	NPC123323
Remote Similarity	0.686	NPC138487
Remote Similarity	0.686	NPC216459
Remote Similarity	0.686	NPC78733
Remote Similarity	0.686	NPC41178
Remote Similarity	0.686	NPC76079
Remote Similarity	0.6859	NPC67904
Remote Similarity	0.6854	NPC475845
Remote Similarity	0.6854	NPC86469
Remote Similarity	0.6852	NPC145446
Remote Similarity	0.6852	NPC137172
Remote Similarity	0.6845	NPC476151
Remote Similarity	0.6845	NPC324081
Remote Similarity	0.6842	NPC470924
Remote Similarity	0.6842	NPC233029
Remote Similarity	0.6842	NPC223124
Remote Similarity	0.6842	NPC210148
Remote Similarity	0.6839	NPC118804
Remote Similarity	0.6839	NPC477080
Remote Similarity	0.6832	NPC470406
Remote Similarity	0.6828	NPC230539
Remote Similarity	0.6828	NPC208890
Remote Similarity	0.6826	NPC9373
Remote Similarity	0.6826	NPC130926
Remote Similarity	0.6825	NPC477258
Remote Similarity	0.6821	NPC477132
Remote Similarity	0.6821	NPC477133
Remote Similarity	0.6818	NPC476569
Remote Similarity	0.6815	NPC218323
Remote Similarity	0.6813	NPC239134
Remote Similarity	0.6807	NPC476567
Remote Similarity	0.6807	NPC128019
Remote Similarity	0.6807	NPC136860
Remote Similarity	0.6805	NPC475959
Remote Similarity	0.6798	NPC57812
Remote Similarity	0.6798	NPC210918
Remote Similarity	0.6798	NPC474324
Remote Similarity	0.6793	NPC473007
Remote Similarity	0.6792	NPC206028
Remote Similarity	0.6792	NPC160193
Remote Similarity	0.679	NPC96406
Remote Similarity	0.6789	NPC24228
Remote Similarity	0.6788	NPC470407
Remote Similarity	0.6788	NPC473005
Remote Similarity	0.6784	NPC85747
Remote Similarity	0.6784	NPC476579
Remote Similarity	0.6784	NPC8337
Remote Similarity	0.6782	NPC476572
Remote Similarity	0.678	NPC225774
Remote Similarity	0.6778	NPC227683
Remote Similarity	0.6776	NPC27887
Remote Similarity	0.6776	NPC220961
Remote Similarity	0.6772	NPC172403
Remote Similarity	0.6771	NPC471031
Remote Similarity	0.6771	NPC469689
Remote Similarity	0.6766	NPC125852
Remote Similarity	0.6765	NPC92541
Remote Similarity	0.6765	NPC202198
Remote Similarity	0.6765	NPC44869
Remote Similarity	0.6765	NPC103379
Remote Similarity	0.6765	NPC477565
Remote Similarity	0.6763	NPC93593
Remote Similarity	0.6763	NPC287757
Remote Similarity	0.6763	NPC169742
Remote Similarity	0.6763	NPC319320
Remote Similarity	0.6763	NPC99659
Remote Similarity	0.6763	NPC325871
Remote Similarity	0.6758	NPC35680
Remote Similarity	0.6755	NPC63152
Remote Similarity	0.6755	NPC312105
Remote Similarity	0.6744	NPC26601
Remote Similarity	0.6744	NPC148898
Remote Similarity	0.6742	NPC24264
Remote Similarity	0.6742	NPC124657
Remote Similarity	0.6742	NPC219341
Remote Similarity	0.6742	NPC476432
Remote Similarity	0.6738	NPC283207
Remote Similarity	0.6738	NPC237579
Remote Similarity	0.6737	NPC174783
Remote Similarity	0.6737	NPC308709
Remote Similarity	0.6731	NPC182646
Remote Similarity	0.6728	NPC103947
Remote Similarity	0.6728	NPC328419
Remote Similarity	0.6728	NPC45783
Remote Similarity	0.6728	NPC94280
Remote Similarity	0.6728	NPC159150
Remote Similarity	0.6728	NPC193673
Remote Similarity	0.6726	NPC189908
Remote Similarity	0.6726	NPC185838
Remote Similarity	0.6724	NPC126519
Remote Similarity	0.6724	NPC203784
Remote Similarity	0.6724	NPC170503
Remote Similarity	0.6723	NPC233650
Remote Similarity	0.6722	NPC164608
Remote Similarity	0.6721	NPC118633
Remote Similarity	0.6721	NPC148693
Remote Similarity	0.6721	NPC294790
Remote Similarity	0.6709	NPC474737
Remote Similarity	0.6708	NPC474200
Remote Similarity	0.6708	NPC164295
Remote Similarity	0.6708	NPC258073
Remote Similarity	0.6707	NPC297322
Remote Similarity	0.6707	NPC193528
Remote Similarity	0.6707	NPC471316
Remote Similarity	0.6707	NPC220923
Remote Similarity	0.6707	NPC252107

Drug Structure

NPD7248 OpenBabel08211711362D 34 40 0 0 1 0 0 0 0 0999 V2000 9.9571 -5.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4853 -4.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4853 -3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6425 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6425 -1.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7998 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0693 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 2.3736 -0.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4865 -2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0316 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0316 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6425 -2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9571 -1.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0693 -1.0693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0693 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9954 -1.6041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9954 0.5348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9571 -2.7067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7998 -4.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7998 -3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -1.0693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9216 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9386 -1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 0.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4596 -2.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 -0.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 -2.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 1.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9571 -4.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 25 2 0 0 0 0 18 8 1 1 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 16 1 6 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012853
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	458.26
ALogP	-1.1117
MLogP	4.1
XLogP	4.131
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	49.85
RO5 Violation	0