NPASS drugs

Drug Information

Drug ID:	NPD7050
Drug Name:
Molecular Formula:	C28H32N4O3
Canonical SMILES:	C1/C=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nc(c3cc(CO1)ccc3)ccn2
Standard InCHI:	InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3-
Standard InCHIKey:	HWXVIOGONBBTBY-ARJAWSKDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7050

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	518
0.1-0.2	3628
0.2-0.3	9156
0.3-0.4	8140
0.4-0.5	6333
0.5-0.6	2202
0.6-0.7	824
0.7-0.8	89
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	0.7671	NPC208284
Intermediate Similarity	0.7647	NPC56271
Intermediate Similarity	0.7611	NPC130570
Intermediate Similarity	0.7521	NPC30540
Intermediate Similarity	0.75	NPC180504
Intermediate Similarity	0.7489	NPC160666
Intermediate Similarity	0.7455	NPC476465
Intermediate Similarity	0.7406	NPC92111
Intermediate Similarity	0.7373	NPC176538
Intermediate Similarity	0.7358	NPC76748
Intermediate Similarity	0.7336	NPC307963
Intermediate Similarity	0.7318	NPC285558
Intermediate Similarity	0.7311	NPC296527
Intermediate Similarity	0.7301	NPC170114
Intermediate Similarity	0.7284	NPC187145
Intermediate Similarity	0.7269	NPC251090
Intermediate Similarity	0.7257	NPC470549
Intermediate Similarity	0.7253	NPC314954
Intermediate Similarity	0.723	NPC472289
Intermediate Similarity	0.7215	NPC121772
Intermediate Similarity	0.7215	NPC19872
Intermediate Similarity	0.7215	NPC315957
Intermediate Similarity	0.7215	NPC329793
Intermediate Similarity	0.7212	NPC478074
Intermediate Similarity	0.72	NPC242923
Intermediate Similarity	0.7197	NPC471614
Intermediate Similarity	0.7195	NPC162484
Intermediate Similarity	0.7189	NPC13880
Intermediate Similarity	0.7168	NPC471603
Intermediate Similarity	0.7167	NPC132631
Intermediate Similarity	0.7167	NPC103687
Intermediate Similarity	0.7137	NPC295452
Intermediate Similarity	0.7137	NPC171393
Intermediate Similarity	0.7123	NPC72211
Intermediate Similarity	0.7117	NPC245816
Intermediate Similarity	0.7117	NPC476138
Intermediate Similarity	0.7117	NPC475774
Intermediate Similarity	0.7111	NPC201697
Intermediate Similarity	0.7104	NPC232727
Intermediate Similarity	0.7093	NPC26679
Intermediate Similarity	0.7093	NPC94157
Intermediate Similarity	0.7091	NPC287437
Intermediate Similarity	0.7089	NPC469554
Intermediate Similarity	0.7085	NPC16452
Intermediate Similarity	0.7085	NPC36229
Intermediate Similarity	0.7085	NPC476581
Intermediate Similarity	0.708	NPC167860
Intermediate Similarity	0.708	NPC5145
Intermediate Similarity	0.708	NPC123976
Intermediate Similarity	0.708	NPC471304
Intermediate Similarity	0.708	NPC11464
Intermediate Similarity	0.7078	NPC267928
Intermediate Similarity	0.7067	NPC82548
Intermediate Similarity	0.7061	NPC476287
Intermediate Similarity	0.7061	NPC162530
Intermediate Similarity	0.7061	NPC266931
Intermediate Similarity	0.7059	NPC329747
Intermediate Similarity	0.7056	NPC308906
Intermediate Similarity	0.7056	NPC250178
Intermediate Similarity	0.7051	NPC133140
Intermediate Similarity	0.7051	NPC195268
Intermediate Similarity	0.7046	NPC475253
Intermediate Similarity	0.7037	NPC477806
Intermediate Similarity	0.7037	NPC477805
Intermediate Similarity	0.7037	NPC477796
Intermediate Similarity	0.7037	NPC477795
Intermediate Similarity	0.7035	NPC174672
Intermediate Similarity	0.7033	NPC472067
Intermediate Similarity	0.7033	NPC472066
Intermediate Similarity	0.7033	NPC472031
Intermediate Similarity	0.7032	NPC70259
Intermediate Similarity	0.702	NPC472068
Intermediate Similarity	0.7018	NPC296482
Intermediate Similarity	0.7018	NPC48353
Intermediate Similarity	0.7018	NPC251160
Intermediate Similarity	0.7018	NPC53069
Intermediate Similarity	0.7018	NPC202768
Intermediate Similarity	0.7014	NPC476582
Intermediate Similarity	0.7014	NPC4071
Intermediate Similarity	0.7014	NPC476578
Intermediate Similarity	0.7009	NPC264166
Intermediate Similarity	0.7009	NPC274291
Intermediate Similarity	0.7009	NPC329708
Intermediate Similarity	0.7009	NPC118832
Intermediate Similarity	0.7009	NPC47059
Intermediate Similarity	0.7009	NPC165349
Intermediate Similarity	0.7009	NPC475070
Intermediate Similarity	0.7004	NPC290689
Intermediate Similarity	0.7	NPC477110
Remote Similarity	0.6996	NPC39092
Remote Similarity	0.6996	NPC310118
Remote Similarity	0.6995	NPC176127
Remote Similarity	0.6991	NPC477111
Remote Similarity	0.6986	NPC131017
Remote Similarity	0.6986	NPC43787
Remote Similarity	0.6986	NPC205934
Remote Similarity	0.6983	NPC193267
Remote Similarity	0.6983	NPC213530
Remote Similarity	0.6982	NPC234197
Remote Similarity	0.6982	NPC477019
Remote Similarity	0.6979	NPC125597
Remote Similarity	0.6978	NPC472111
Remote Similarity	0.6978	NPC470164
Remote Similarity	0.6978	NPC323345
Remote Similarity	0.6972	NPC99666
Remote Similarity	0.696	NPC185782
Remote Similarity	0.6958	NPC24802
Remote Similarity	0.6955	NPC242209
Remote Similarity	0.6955	NPC194967
Remote Similarity	0.6953	NPC477533
Remote Similarity	0.6953	NPC132642
Remote Similarity	0.6951	NPC31930
Remote Similarity	0.6947	NPC193777
Remote Similarity	0.6947	NPC313189
Remote Similarity	0.6946	NPC101543
Remote Similarity	0.6944	NPC254762
Remote Similarity	0.6943	NPC171409
Remote Similarity	0.6943	NPC96405
Remote Similarity	0.694	NPC23614
Remote Similarity	0.694	NPC100079
Remote Similarity	0.6933	NPC115595
Remote Similarity	0.6929	NPC295228
Remote Similarity	0.6926	NPC288349
Remote Similarity	0.692	NPC291535
Remote Similarity	0.692	NPC475112
Remote Similarity	0.692	NPC475085
Remote Similarity	0.692	NPC110151
Remote Similarity	0.692	NPC157931
Remote Similarity	0.6916	NPC287208
Remote Similarity	0.6916	NPC475910
Remote Similarity	0.6913	NPC271215
Remote Similarity	0.6913	NPC149471
Remote Similarity	0.6903	NPC477113
Remote Similarity	0.6903	NPC476106
Remote Similarity	0.6889	NPC223427
Remote Similarity	0.6883	NPC235076
Remote Similarity	0.688	NPC174049
Remote Similarity	0.6875	NPC49547
Remote Similarity	0.6875	NPC267423
Remote Similarity	0.6875	NPC476044
Remote Similarity	0.6872	NPC135549
Remote Similarity	0.687	NPC202605
Remote Similarity	0.687	NPC112206
Remote Similarity	0.687	NPC473180
Remote Similarity	0.6869	NPC144114
Remote Similarity	0.6869	NPC477891
Remote Similarity	0.6867	NPC96321
Remote Similarity	0.6858	NPC470930
Remote Similarity	0.6856	NPC188420
Remote Similarity	0.6851	NPC280799
Remote Similarity	0.6851	NPC473317
Remote Similarity	0.6849	NPC473185
Remote Similarity	0.6847	NPC243834
Remote Similarity	0.6847	NPC70956
Remote Similarity	0.6847	NPC77555
Remote Similarity	0.684	NPC471080
Remote Similarity	0.684	NPC469592
Remote Similarity	0.6838	NPC46451
Remote Similarity	0.6835	NPC242928
Remote Similarity	0.6829	NPC142385
Remote Similarity	0.6829	NPC316756
Remote Similarity	0.682	NPC171171
Remote Similarity	0.6816	NPC477066
Remote Similarity	0.6812	NPC469589
Remote Similarity	0.6812	NPC177404
Remote Similarity	0.6812	NPC174758
Remote Similarity	0.681	NPC164664
Remote Similarity	0.6809	NPC472099
Remote Similarity	0.6808	NPC283152
Remote Similarity	0.6807	NPC470018
Remote Similarity	0.6803	NPC11408
Remote Similarity	0.6797	NPC316981
Remote Similarity	0.6795	NPC473822
Remote Similarity	0.6793	NPC322482
Remote Similarity	0.6789	NPC477067
Remote Similarity	0.6789	NPC478081
Remote Similarity	0.6789	NPC473540
Remote Similarity	0.6789	NPC478082
Remote Similarity	0.6787	NPC106937
Remote Similarity	0.6786	NPC128823
Remote Similarity	0.6783	NPC470020
Remote Similarity	0.6783	NPC199667
Remote Similarity	0.6781	NPC470799
Remote Similarity	0.6781	NPC152768
Remote Similarity	0.6781	NPC8022
Remote Similarity	0.6781	NPC148183
Remote Similarity	0.6778	NPC74575
Remote Similarity	0.6778	NPC6215
Remote Similarity	0.6777	NPC255800
Remote Similarity	0.6777	NPC96584
Remote Similarity	0.6774	NPC314002
Remote Similarity	0.6771	NPC224928
Remote Similarity	0.6763	NPC476999
Remote Similarity	0.6763	NPC477531
Remote Similarity	0.6763	NPC201508
Remote Similarity	0.6759	NPC220765
Remote Similarity	0.6756	NPC11017
Remote Similarity	0.6752	NPC473513
Remote Similarity	0.6751	NPC280272
Remote Similarity	0.6751	NPC216612

Drug Structure

NPD7050 OpenBabel08211711362D 36 40 0 0 0 0 0 0 0 0999 V2000 -6.3601 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 -0.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 -0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 1.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 0.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 0.4217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 1.0821 0.0000 N 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 -5.2775 0.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 -1.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 0.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 1.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 25 2 0 0 0 0 9 27 2 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 29 1 0 0 0 0 12 32 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 27 35 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003489; DNCL002545
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46216796
ChEBI
CAS Number

Drug Properties

Molecular Weight	472.25
ALogP	-0.8849
MLogP	3.77
XLogP	4.519
HDA	6
HBD	1
Rotatable Bonds	4
TPSA	68.74
RO5 Violation	0