NPASS drugs

Drug Information

Drug ID:	NPD6783
Drug Name:
Molecular Formula:	C27H29NO3
Canonical SMILES:	c1ccc(cc1)C(c1ccccc1)O[C@@H]1CCCN(C1)CCc1ccc2c(c1)OCO2
Standard InCHI:	InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1
Standard InCHIKey:	BDNFQGRSKSQXRI-XMMPIXPASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6783

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	201
0.1-0.2	1091
0.2-0.3	3855
0.3-0.4	9079
0.4-0.5	3958
0.5-0.6	8289
0.6-0.7	3591
0.7-0.8	747
0.8-0.85	77
0.85-0.9	2
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
High Similarity	0.8581	NPC475959
High Similarity	0.8503	NPC145304
Intermediate Similarity	0.8366	NPC216459
Intermediate Similarity	0.8366	NPC41178
Intermediate Similarity	0.8366	NPC138487
Intermediate Similarity	0.8355	NPC210148
Intermediate Similarity	0.8355	NPC233029
Intermediate Similarity	0.8355	NPC148898
Intermediate Similarity	0.8344	NPC247972
Intermediate Similarity	0.8333	NPC7018
Intermediate Similarity	0.8323	NPC477080
Intermediate Similarity	0.8312	NPC146288
Intermediate Similarity	0.8312	NPC234392
Intermediate Similarity	0.8312	NPC31311
Intermediate Similarity	0.8278	NPC211296
Intermediate Similarity	0.8269	NPC477559
Intermediate Similarity	0.8269	NPC160298
Intermediate Similarity	0.8269	NPC306902
Intermediate Similarity	0.8269	NPC232924
Intermediate Similarity	0.8269	NPC266753
Intermediate Similarity	0.8264	NPC11147
Intermediate Similarity	0.8247	NPC93593
Intermediate Similarity	0.8247	NPC76079
Intermediate Similarity	0.8247	NPC78733
Intermediate Similarity	0.8207	NPC416184
Intermediate Similarity	0.8182	NPC118419
Intermediate Similarity	0.8165	NPC233650
Intermediate Similarity	0.8165	NPC218614
Intermediate Similarity	0.8163	NPC314682
Intermediate Similarity	0.8158	NPC219162
Intermediate Similarity	0.8156	NPC172403
Intermediate Similarity	0.8151	NPC252107
Intermediate Similarity	0.8148	NPC2314
Intermediate Similarity	0.8113	NPC225774
Intermediate Similarity	0.8113	NPC134858
Intermediate Similarity	0.8108	NPC188163
Intermediate Similarity	0.8108	NPC213206
Intermediate Similarity	0.8108	NPC328750
Intermediate Similarity	0.8108	NPC474915
Intermediate Similarity	0.8089	NPC111485
Intermediate Similarity	0.8082	NPC99078
Intermediate Similarity	0.8063	NPC219341
Intermediate Similarity	0.8063	NPC476432
Intermediate Similarity	0.8063	NPC24264
Intermediate Similarity	0.8061	NPC126284
Intermediate Similarity	0.8061	NPC267408
Intermediate Similarity	0.8038	NPC97072
Intermediate Similarity	0.8038	NPC215829
Intermediate Similarity	0.8027	NPC220923
Intermediate Similarity	0.8027	NPC225745
Intermediate Similarity	0.8026	NPC253883
Intermediate Similarity	0.8026	NPC90844
Intermediate Similarity	0.8026	NPC95075
Intermediate Similarity	0.8024	NPC156576
Intermediate Similarity	0.8014	NPC255817
Intermediate Similarity	0.8014	NPC180647
Intermediate Similarity	0.8014	NPC251454
Intermediate Similarity	0.8014	NPC196609
Intermediate Similarity	0.8014	NPC73883
Intermediate Similarity	0.8014	NPC230698
Intermediate Similarity	0.8014	NPC277042
Intermediate Similarity	0.8014	NPC205178
Intermediate Similarity	0.8014	NPC136330
Intermediate Similarity	0.8013	NPC130926
Intermediate Similarity	0.8012	NPC247389
Intermediate Similarity	0.8012	NPC210140
Intermediate Similarity	0.8012	NPC150879
Intermediate Similarity	0.8012	NPC252960
Intermediate Similarity	0.8012	NPC298979
Intermediate Similarity	0.8	NPC238530
Intermediate Similarity	0.8	NPC128019
Intermediate Similarity	0.8	NPC276944
Intermediate Similarity	0.8	NPC16805
Intermediate Similarity	0.8	NPC167546
Intermediate Similarity	0.8	NPC136860
Intermediate Similarity	0.8	NPC168409
Intermediate Similarity	0.8	NPC232514
Intermediate Similarity	0.8	NPC476567
Intermediate Similarity	0.8	NPC302527
Intermediate Similarity	0.7988	NPC237579
Intermediate Similarity	0.7987	NPC223125
Intermediate Similarity	0.7974	NPC130941
Intermediate Similarity	0.7964	NPC248642
Intermediate Similarity	0.7963	NPC82533
Intermediate Similarity	0.7963	NPC158148
Intermediate Similarity	0.7963	NPC290759
Intermediate Similarity	0.7963	NPC475686
Intermediate Similarity	0.7963	NPC58766
Intermediate Similarity	0.7963	NPC266176
Intermediate Similarity	0.7963	NPC241055
Intermediate Similarity	0.7962	NPC323443
Intermediate Similarity	0.7962	NPC180756
Intermediate Similarity	0.7959	NPC469808
Intermediate Similarity	0.795	NPC304659
Intermediate Similarity	0.795	NPC86144
Intermediate Similarity	0.7945	NPC167096
Intermediate Similarity	0.7937	NPC189470
Intermediate Similarity	0.7922	NPC92541
Intermediate Similarity	0.7917	NPC160193
Intermediate Similarity	0.7914	NPC474475
Intermediate Similarity	0.7908	NPC210437
Intermediate Similarity	0.7908	NPC476144
Intermediate Similarity	0.7908	NPC106295
Intermediate Similarity	0.7908	NPC16107
Intermediate Similarity	0.7908	NPC51957
Intermediate Similarity	0.7905	NPC470707
Intermediate Similarity	0.7905	NPC193528
Intermediate Similarity	0.7901	NPC210918
Intermediate Similarity	0.7895	NPC185838
Intermediate Similarity	0.7892	NPC118633
Intermediate Similarity	0.7892	NPC294790
Intermediate Similarity	0.7892	NPC148693
Intermediate Similarity	0.7888	NPC231198
Intermediate Similarity	0.7885	NPC223124
Intermediate Similarity	0.7866	NPC477640
Intermediate Similarity	0.7866	NPC470739
Intermediate Similarity	0.7866	NPC225597
Intermediate Similarity	0.7862	NPC106786
Intermediate Similarity	0.7857	NPC7467
Intermediate Similarity	0.7848	NPC25084
Intermediate Similarity	0.7848	NPC247639
Intermediate Similarity	0.7838	NPC167944
Intermediate Similarity	0.7838	NPC231884
Intermediate Similarity	0.7838	NPC42793
Intermediate Similarity	0.7831	NPC474470
Intermediate Similarity	0.7831	NPC287588
Intermediate Similarity	0.7826	NPC320104
Intermediate Similarity	0.7826	NPC59567
Intermediate Similarity	0.7821	NPC326316
Intermediate Similarity	0.7821	NPC81733
Intermediate Similarity	0.7806	NPC470088
Intermediate Similarity	0.7792	NPC144863
Intermediate Similarity	0.7792	NPC321505
Intermediate Similarity	0.7792	NPC191376
Intermediate Similarity	0.7792	NPC179825
Intermediate Similarity	0.7792	NPC476151
Intermediate Similarity	0.7791	NPC57812
Intermediate Similarity	0.7791	NPC474324
Intermediate Similarity	0.7785	NPC95366
Intermediate Similarity	0.7785	NPC244112
Intermediate Similarity	0.7785	NPC248505
Intermediate Similarity	0.7771	NPC26601
Intermediate Similarity	0.7771	NPC270811
Intermediate Similarity	0.7771	NPC471073
Intermediate Similarity	0.7764	NPC24954
Intermediate Similarity	0.7758	NPC149090
Intermediate Similarity	0.7758	NPC19520
Intermediate Similarity	0.7758	NPC65403
Intermediate Similarity	0.7756	NPC274026
Intermediate Similarity	0.7751	NPC299990
Intermediate Similarity	0.7751	NPC73492
Intermediate Similarity	0.7751	NPC476575
Intermediate Similarity	0.7744	NPC475845
Intermediate Similarity	0.7742	NPC147390
Intermediate Similarity	0.7742	NPC135538
Intermediate Similarity	0.7742	NPC37144
Intermediate Similarity	0.7742	NPC476571
Intermediate Similarity	0.7742	NPC428
Intermediate Similarity	0.7742	NPC59907
Intermediate Similarity	0.7742	NPC246587
Intermediate Similarity	0.7742	NPC24233
Intermediate Similarity	0.7719	NPC214116
Intermediate Similarity	0.7718	NPC137172
Intermediate Similarity	0.7718	NPC145446
Intermediate Similarity	0.7714	NPC344161
Intermediate Similarity	0.7702	NPC4304
Intermediate Similarity	0.7697	NPC474708
Intermediate Similarity	0.7697	NPC152212
Intermediate Similarity	0.7697	NPC6152
Intermediate Similarity	0.7697	NPC311991
Intermediate Similarity	0.7697	NPC75958
Intermediate Similarity	0.7692	NPC179704
Intermediate Similarity	0.7692	NPC477565
Intermediate Similarity	0.7692	NPC103379
Intermediate Similarity	0.7687	NPC318862
Intermediate Similarity	0.7683	NPC181653
Intermediate Similarity	0.7683	NPC100566
Intermediate Similarity	0.7683	NPC190332
Intermediate Similarity	0.7679	NPC114364
Intermediate Similarity	0.7679	NPC320223
Intermediate Similarity	0.7676	NPC298486
Intermediate Similarity	0.7671	NPC470706
Intermediate Similarity	0.7669	NPC180306
Intermediate Similarity	0.7669	NPC169743
Intermediate Similarity	0.7667	NPC194359
Intermediate Similarity	0.7667	NPC254610
Intermediate Similarity	0.7667	NPC28641
Intermediate Similarity	0.7665	NPC199465
Intermediate Similarity	0.7665	NPC229166
Intermediate Similarity	0.7665	NPC49353
Intermediate Similarity	0.7665	NPC128560
Intermediate Similarity	0.7662	NPC469978
Intermediate Similarity	0.7658	NPC82285
Intermediate Similarity	0.7658	NPC133011
Intermediate Similarity	0.7655	NPC100129
Intermediate Similarity	0.7651	NPC96406
Intermediate Similarity	0.7647	NPC275132
Intermediate Similarity	0.7643	NPC220858
Intermediate Similarity	0.7643	NPC88249
Intermediate Similarity	0.7643	NPC97221

Drug Structure

NPD6783 OpenBabel08211710072D 31 35 0 0 1 0 0 0 0 0999 V2000 -8.8682 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 -7.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 -6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0021 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -4.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -4.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 28 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 22 27 1 0 0 0 0 23 27 1 0 0 0 0 24 31 1 1 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001531
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3086618
ChEBI
CAS Number

Drug Properties

Molecular Weight	415.21
ALogP	-0.83
MLogP	3.99
XLogP	7.941
HDA	2
HBD	0
Rotatable Bonds	7
TPSA	30.93
RO5 Violation	1