NPASS drugs

Drug Information

Drug ID:	NPD7726
Drug Name:	TMC-353121
Molecular Formula:	C32H42N6O3
Canonical SMILES:	OCCCc1ccc(cc1NCc1ccc2c(c1)n(Cc1nc(C)ccc1O)c(=NCCCN1CCOCC1)[nH]2)C
Standard InCHI:	InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)
Standard InCHIKey:	DKORMNNYNRPTBJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7726

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	378
0.1-0.2	2283
0.2-0.3	10138
0.3-0.4	11151
0.4-0.5	3545
0.5-0.6	2209
0.6-0.7	1099
0.7-0.8	87
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	0.7678	NPC249040
Intermediate Similarity	0.7524	NPC314573
Intermediate Similarity	0.7511	NPC477110
Intermediate Similarity	0.7478	NPC98371
Intermediate Similarity	0.7478	NPC313884
Intermediate Similarity	0.7445	NPC2497
Intermediate Similarity	0.7443	NPC5145
Intermediate Similarity	0.7426	NPC471891
Intermediate Similarity	0.7412	NPC470126
Intermediate Similarity	0.7397	NPC476116
Intermediate Similarity	0.738	NPC253580
Intermediate Similarity	0.7368	NPC132631
Intermediate Similarity	0.7368	NPC103687
Intermediate Similarity	0.7354	NPC183407
Intermediate Similarity	0.7352	NPC477111
Intermediate Similarity	0.7342	NPC469592
Intermediate Similarity	0.7342	NPC471080
Intermediate Similarity	0.7319	NPC477861
Intermediate Similarity	0.7317	NPC232340
Intermediate Similarity	0.7316	NPC476451
Intermediate Similarity	0.7313	NPC162748
Intermediate Similarity	0.7301	NPC132642
Intermediate Similarity	0.7282	NPC478032
Intermediate Similarity	0.726	NPC477113
Intermediate Similarity	0.7249	NPC125597
Intermediate Similarity	0.724	NPC469589
Intermediate Similarity	0.7229	NPC314954
Intermediate Similarity	0.722	NPC294620
Intermediate Similarity	0.7215	NPC470500
Intermediate Similarity	0.7215	NPC475070
Intermediate Similarity	0.7212	NPC469594
Intermediate Similarity	0.7195	NPC475910
Intermediate Similarity	0.7186	NPC186351
Intermediate Similarity	0.7186	NPC6215
Intermediate Similarity	0.7182	NPC472111
Intermediate Similarity	0.7162	NPC280272
Intermediate Similarity	0.7143	NPC476167
Intermediate Similarity	0.7143	NPC128823
Intermediate Similarity	0.7143	NPC81175
Intermediate Similarity	0.7131	NPC314882
Intermediate Similarity	0.7129	NPC472109
Intermediate Similarity	0.7129	NPC472110
Intermediate Similarity	0.7122	NPC259545
Intermediate Similarity	0.7122	NPC471294
Intermediate Similarity	0.7118	NPC473317
Intermediate Similarity	0.7112	NPC473185
Intermediate Similarity	0.7111	NPC478074
Intermediate Similarity	0.7105	NPC213530
Intermediate Similarity	0.7105	NPC193267
Intermediate Similarity	0.7097	NPC192315
Intermediate Similarity	0.7093	NPC304926
Intermediate Similarity	0.7093	NPC476041
Intermediate Similarity	0.7091	NPC223427
Intermediate Similarity	0.7089	NPC106833
Intermediate Similarity	0.7089	NPC469497
Intermediate Similarity	0.7085	NPC478006
Intermediate Similarity	0.7081	NPC314394
Intermediate Similarity	0.7078	NPC472066
Intermediate Similarity	0.7078	NPC472031
Intermediate Similarity	0.7078	NPC472067
Intermediate Similarity	0.7069	NPC24370
Intermediate Similarity	0.7069	NPC319232
Intermediate Similarity	0.7067	NPC94157
Intermediate Similarity	0.7066	NPC472068
Intermediate Similarity	0.7064	NPC469554
Intermediate Similarity	0.7059	NPC317430
Intermediate Similarity	0.7059	NPC30540
Intermediate Similarity	0.7056	NPC130570
Intermediate Similarity	0.7054	NPC475422
Intermediate Similarity	0.7052	NPC315467
Intermediate Similarity	0.7051	NPC474188
Intermediate Similarity	0.7048	NPC139291
Intermediate Similarity	0.7048	NPC472108
Intermediate Similarity	0.7042	NPC110741
Intermediate Similarity	0.7042	NPC473312
Intermediate Similarity	0.7042	NPC246700
Intermediate Similarity	0.7042	NPC128751
Intermediate Similarity	0.7031	NPC250178
Intermediate Similarity	0.7027	NPC475841
Intermediate Similarity	0.7027	NPC474145
Intermediate Similarity	0.7024	NPC478010
Intermediate Similarity	0.7024	NPC478009
Intermediate Similarity	0.7024	NPC126481
Intermediate Similarity	0.7023	NPC324149
Intermediate Similarity	0.7015	NPC84508
Intermediate Similarity	0.7009	NPC100547
Intermediate Similarity	0.7005	NPC242209
Remote Similarity	0.699	NPC158129
Remote Similarity	0.6986	NPC18487
Remote Similarity	0.6986	NPC88363
Remote Similarity	0.6981	NPC94943
Remote Similarity	0.6979	NPC322135
Remote Similarity	0.6979	NPC95240
Remote Similarity	0.6979	NPC223409
Remote Similarity	0.6976	NPC44161
Remote Similarity	0.6974	NPC469928
Remote Similarity	0.6974	NPC470799
Remote Similarity	0.6974	NPC251936
Remote Similarity	0.6974	NPC8022
Remote Similarity	0.6972	NPC208751
Remote Similarity	0.6972	NPC153042
Remote Similarity	0.6971	NPC171393
Remote Similarity	0.6971	NPC295452
Remote Similarity	0.6967	NPC19679
Remote Similarity	0.6966	NPC304307
Remote Similarity	0.6966	NPC118559
Remote Similarity	0.6966	NPC261251
Remote Similarity	0.6966	NPC34580
Remote Similarity	0.6966	NPC124920
Remote Similarity	0.6964	NPC87755
Remote Similarity	0.6962	NPC323752
Remote Similarity	0.6957	NPC473179
Remote Similarity	0.6957	NPC474409
Remote Similarity	0.6957	NPC472123
Remote Similarity	0.6955	NPC329793
Remote Similarity	0.6955	NPC19872
Remote Similarity	0.6949	NPC14288
Remote Similarity	0.6946	NPC28945
Remote Similarity	0.6944	NPC99666
Remote Similarity	0.6943	NPC314552
Remote Similarity	0.694	NPC220851
Remote Similarity	0.6938	NPC211997
Remote Similarity	0.6937	NPC476098
Remote Similarity	0.6934	NPC190007
Remote Similarity	0.6923	NPC214142
Remote Similarity	0.6923	NPC202503
Remote Similarity	0.692	NPC54803
Remote Similarity	0.692	NPC321592
Remote Similarity	0.692	NPC101543
Remote Similarity	0.692	NPC477516
Remote Similarity	0.6919	NPC144114
Remote Similarity	0.6919	NPC477891
Remote Similarity	0.6917	NPC41679
Remote Similarity	0.6916	NPC473180
Remote Similarity	0.6916	NPC471603
Remote Similarity	0.6912	NPC159319
Remote Similarity	0.6905	NPC133261
Remote Similarity	0.6905	NPC72980
Remote Similarity	0.6901	NPC39092
Remote Similarity	0.69	NPC330009
Remote Similarity	0.69	NPC74969
Remote Similarity	0.6895	NPC70956
Remote Similarity	0.6895	NPC243834
Remote Similarity	0.6891	NPC323198
Remote Similarity	0.689	NPC472122
Remote Similarity	0.689	NPC134586
Remote Similarity	0.689	NPC24594
Remote Similarity	0.6887	NPC478011
Remote Similarity	0.6887	NPC212535
Remote Similarity	0.6887	NPC133306
Remote Similarity	0.6887	NPC478012
Remote Similarity	0.6886	NPC250448
Remote Similarity	0.6885	NPC469734
Remote Similarity	0.6884	NPC230805
Remote Similarity	0.6883	NPC313804
Remote Similarity	0.6883	NPC315804
Remote Similarity	0.6881	NPC195314
Remote Similarity	0.6878	NPC329747
Remote Similarity	0.6878	NPC471178
Remote Similarity	0.6878	NPC160666
Remote Similarity	0.6878	NPC475253
Remote Similarity	0.6877	NPC314056
Remote Similarity	0.6875	NPC473183
Remote Similarity	0.6872	NPC208284
Remote Similarity	0.6869	NPC171171
Remote Similarity	0.6864	NPC265576
Remote Similarity	0.6864	NPC33949
Remote Similarity	0.6863	NPC79911
Remote Similarity	0.686	NPC314176
Remote Similarity	0.6857	NPC326575
Remote Similarity	0.6854	NPC472294
Remote Similarity	0.6853	NPC472099
Remote Similarity	0.6852	NPC95783
Remote Similarity	0.6852	NPC3715
Remote Similarity	0.6851	NPC214980
Remote Similarity	0.6849	NPC472193
Remote Similarity	0.6847	NPC470586
Remote Similarity	0.6844	NPC193777
Remote Similarity	0.6842	NPC316110
Remote Similarity	0.6842	NPC189812
Remote Similarity	0.6842	NPC315893
Remote Similarity	0.6842	NPC26679
Remote Similarity	0.6842	NPC329688
Remote Similarity	0.6842	NPC313587
Remote Similarity	0.6837	NPC46580
Remote Similarity	0.6835	NPC326363
Remote Similarity	0.6834	NPC288445
Remote Similarity	0.6833	NPC32200
Remote Similarity	0.6833	NPC295228
Remote Similarity	0.6833	NPC477549
Remote Similarity	0.6831	NPC478081
Remote Similarity	0.6829	NPC32028
Remote Similarity	0.6828	NPC199667
Remote Similarity	0.6828	NPC167860
Remote Similarity	0.6828	NPC123976
Remote Similarity	0.6827	NPC478080
Remote Similarity	0.6822	NPC244536
Remote Similarity	0.6822	NPC314002
Remote Similarity	0.6822	NPC187145
Remote Similarity	0.682	NPC220852

Drug Structure

NPD7726 OpenBabel08211712032D 45 49 0 0 0 0 0 0 0 0999 V2000 -6.2701 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 3.0611 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 2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 3.5963 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 -4.5380 -4.4781 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 -0.7202 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -2.4781 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 -1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 2.8532 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 -3.6720 -3.9781 0.0000 C 0 0 0 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 -3.6720 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 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 -1.0292 2.4373 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 1.4945 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 0.9706 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 -0.2079 -3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -4.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 2.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 26 1 0 0 0 0 6 9 2 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 31 1 0 0 0 0 12 33 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 39 1 0 0 0 0 17 41 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 28 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 29 1 0 0 0 0 22 38 1 0 0 0 0 24 35 2 0 0 0 0 26 28 2 0 0 0 0 27 30 2 0 0 0 0 27 36 1 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 35 1 0 0 0 0 30 38 1 0 0 0 0 31 40 1 0 0 0 0 32 33 2 3 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 34 42 1 0 0 0 0 36 43 1 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014721
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	558.33
ALogP	-1.5033
MLogP	3.99
XLogP	5.107
HDA	8
HBD	4
Rotatable Bonds	16
TPSA	105.48
RO5 Violation	2