NPASS drugs

Drug Information

Drug ID:	NPD6991
Drug Name:
Molecular Formula:	C28H28BrFN2O2
Canonical SMILES:	COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc(c1)F)(CCN(C)C)O)c1ccccc1)Br
Standard InCHI:	InChI=1S/C28H28BrFN2O2/c1-32(2)15-14-28(33,21-10-7-11-23(30)18-21)26(19-8-5-4-6-9-19)24-17-20-16-22(29)12-13-25(20)31-27(24)34-3/h4-13,16-18,26,33H,14-15H2,1-3H3/t26-,28-/m1/s1
Standard InCHIKey:	TZNZMTAIOJDNJP-IXCJQBJRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6991

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	374
0.1-0.2	1801
0.2-0.3	10354
0.3-0.4	4706
0.4-0.5	10022
0.5-0.6	2452
0.6-0.7	1047
0.7-0.8	134
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	0.776	NPC26850
Intermediate Similarity	0.7696	NPC283152
Intermediate Similarity	0.7659	NPC472111
Intermediate Similarity	0.7653	NPC66083
Intermediate Similarity	0.7644	NPC288943
Intermediate Similarity	0.7596	NPC26872
Intermediate Similarity	0.754	NPC177404
Intermediate Similarity	0.7524	NPC165349
Intermediate Similarity	0.7524	NPC118832
Intermediate Similarity	0.7524	NPC329708
Intermediate Similarity	0.7524	NPC47059
Intermediate Similarity	0.7524	NPC274291
Intermediate Similarity	0.7524	NPC264166
Intermediate Similarity	0.75	NPC280964
Intermediate Similarity	0.75	NPC141915
Intermediate Similarity	0.75	NPC114335
Intermediate Similarity	0.75	NPC470931
Intermediate Similarity	0.75	NPC312872
Intermediate Similarity	0.7476	NPC223427
Intermediate Similarity	0.7464	NPC469589
Intermediate Similarity	0.7416	NPC475910
Intermediate Similarity	0.7415	NPC329747
Intermediate Similarity	0.7376	NPC279401
Intermediate Similarity	0.7376	NPC79293
Intermediate Similarity	0.7374	NPC42591
Intermediate Similarity	0.7361	NPC132642
Intermediate Similarity	0.7358	NPC202605
Intermediate Similarity	0.7358	NPC112206
Intermediate Similarity	0.7356	NPC285558
Intermediate Similarity	0.733	NPC329793
Intermediate Similarity	0.733	NPC11017
Intermediate Similarity	0.7324	NPC469592
Intermediate Similarity	0.7324	NPC478074
Intermediate Similarity	0.7324	NPC471080
Intermediate Similarity	0.7323	NPC62069
Intermediate Similarity	0.7315	NPC213530
Intermediate Similarity	0.7315	NPC193267
Intermediate Similarity	0.7308	NPC475774
Intermediate Similarity	0.7294	NPC280272
Intermediate Similarity	0.7282	NPC476582
Intermediate Similarity	0.7282	NPC4071
Intermediate Similarity	0.7282	NPC476578
Intermediate Similarity	0.7273	NPC36229
Intermediate Similarity	0.7273	NPC16452
Intermediate Similarity	0.7273	NPC476581
Intermediate Similarity	0.7273	NPC470505
Intermediate Similarity	0.7269	NPC469594
Intermediate Similarity	0.7268	NPC243834
Intermediate Similarity	0.7268	NPC70956
Intermediate Similarity	0.725	NPC204385
Intermediate Similarity	0.7246	NPC249040
Intermediate Similarity	0.7241	NPC133140
Intermediate Similarity	0.7241	NPC195268
Intermediate Similarity	0.7238	NPC476106
Intermediate Similarity	0.7227	NPC473449
Intermediate Similarity	0.7215	NPC470501
Intermediate Similarity	0.7196	NPC94157
Intermediate Similarity	0.7194	NPC134586
Intermediate Similarity	0.7189	NPC174576
Intermediate Similarity	0.7186	NPC176127
Intermediate Similarity	0.7183	NPC471304
Intermediate Similarity	0.7182	NPC470503
Intermediate Similarity	0.7177	NPC475112
Intermediate Similarity	0.7177	NPC475085
Intermediate Similarity	0.7177	NPC291535
Intermediate Similarity	0.7169	NPC477532
Intermediate Similarity	0.7169	NPC310118
Intermediate Similarity	0.7162	NPC473185
Intermediate Similarity	0.7157	NPC211997
Intermediate Similarity	0.7156	NPC476124
Intermediate Similarity	0.7156	NPC474145
Intermediate Similarity	0.7156	NPC475841
Intermediate Similarity	0.7156	NPC476121
Intermediate Similarity	0.715	NPC84478
Intermediate Similarity	0.7136	NPC206201
Intermediate Similarity	0.7135	NPC118511
Intermediate Similarity	0.7129	NPC31930
Intermediate Similarity	0.7129	NPC267423
Intermediate Similarity	0.7123	NPC477533
Intermediate Similarity	0.7122	NPC307963
Intermediate Similarity	0.7116	NPC264176
Intermediate Similarity	0.7116	NPC472098
Intermediate Similarity	0.7109	NPC137929
Intermediate Similarity	0.7109	NPC164374
Intermediate Similarity	0.7107	NPC150048
Intermediate Similarity	0.7107	NPC203754
Intermediate Similarity	0.7104	NPC60553
Intermediate Similarity	0.7103	NPC290689
Intermediate Similarity	0.7103	NPC11464
Intermediate Similarity	0.7103	NPC167860
Intermediate Similarity	0.7103	NPC123976
Intermediate Similarity	0.7097	NPC74969
Intermediate Similarity	0.7092	NPC471294
Intermediate Similarity	0.7091	NPC470502
Intermediate Similarity	0.7085	NPC222592
Intermediate Similarity	0.7085	NPC168486
Intermediate Similarity	0.7083	NPC477610
Intermediate Similarity	0.7081	NPC234197
Intermediate Similarity	0.707	NPC208284
Intermediate Similarity	0.7067	NPC72211
Intermediate Similarity	0.7062	NPC469440
Intermediate Similarity	0.7053	NPC251090
Intermediate Similarity	0.7045	NPC128115
Intermediate Similarity	0.7042	NPC313189
Intermediate Similarity	0.7042	NPC193777
Intermediate Similarity	0.7041	NPC158129
Intermediate Similarity	0.7037	NPC296482
Intermediate Similarity	0.7037	NPC53069
Intermediate Similarity	0.7037	NPC202768
Intermediate Similarity	0.7033	NPC287437
Intermediate Similarity	0.7033	NPC128823
Intermediate Similarity	0.7032	NPC204446
Intermediate Similarity	0.7032	NPC96321
Intermediate Similarity	0.7026	NPC44161
Intermediate Similarity	0.7024	NPC92111
Intermediate Similarity	0.702	NPC56618
Intermediate Similarity	0.702	NPC121903
Intermediate Similarity	0.7019	NPC267928
Intermediate Similarity	0.7018	NPC295228
Intermediate Similarity	0.7014	NPC199277
Intermediate Similarity	0.7014	NPC295898
Intermediate Similarity	0.7014	NPC135887
Intermediate Similarity	0.7009	NPC82548
Intermediate Similarity	0.7009	NPC110151
Intermediate Similarity	0.7005	NPC149471
Intermediate Similarity	0.7005	NPC266931
Intermediate Similarity	0.7005	NPC205934
Intermediate Similarity	0.7005	NPC43787
Intermediate Similarity	0.7005	NPC271215
Intermediate Similarity	0.7	NPC292958
Intermediate Similarity	0.7	NPC478032
Intermediate Similarity	0.7	NPC473179
Intermediate Similarity	0.7	NPC176538
Intermediate Similarity	0.7	NPC477019
Remote Similarity	0.6995	NPC194040
Remote Similarity	0.6995	NPC304183
Remote Similarity	0.6986	NPC102008
Remote Similarity	0.6985	NPC326575
Remote Similarity	0.6982	NPC118121
Remote Similarity	0.6981	NPC162484
Remote Similarity	0.6979	NPC84508
Remote Similarity	0.6978	NPC252251
Remote Similarity	0.6977	NPC174672
Remote Similarity	0.6977	NPC174758
Remote Similarity	0.6976	NPC76748
Remote Similarity	0.6974	NPC33064
Remote Similarity	0.6971	NPC70259
Remote Similarity	0.6968	NPC472099
Remote Similarity	0.6967	NPC476044
Remote Similarity	0.6967	NPC232727
Remote Similarity	0.6967	NPC98685
Remote Similarity	0.6959	NPC48353
Remote Similarity	0.6959	NPC159319
Remote Similarity	0.6955	NPC23614
Remote Similarity	0.6955	NPC473041
Remote Similarity	0.6955	NPC100079
Remote Similarity	0.6953	NPC470504
Remote Similarity	0.695	NPC232340
Remote Similarity	0.695	NPC472168
Remote Similarity	0.6948	NPC475070
Remote Similarity	0.6947	NPC95240
Remote Similarity	0.6944	NPC188420
Remote Similarity	0.6944	NPC470020
Remote Similarity	0.6941	NPC152768
Remote Similarity	0.6941	NPC170114
Remote Similarity	0.6941	NPC148183
Remote Similarity	0.6938	NPC474188
Remote Similarity	0.6935	NPC24594
Remote Similarity	0.6935	NPC472122
Remote Similarity	0.6933	NPC261251
Remote Similarity	0.6933	NPC34580
Remote Similarity	0.6933	NPC124920
Remote Similarity	0.6933	NPC304307
Remote Similarity	0.6933	NPC118559
Remote Similarity	0.6931	NPC133306
Remote Similarity	0.6927	NPC296527
Remote Similarity	0.6923	NPC131017
Remote Similarity	0.6919	NPC259545
Remote Similarity	0.6919	NPC315957
Remote Similarity	0.6916	NPC323345
Remote Similarity	0.6916	NPC470164
Remote Similarity	0.6916	NPC477531
Remote Similarity	0.6916	NPC201508
Remote Similarity	0.6913	NPC473183
Remote Similarity	0.6907	NPC47298
Remote Similarity	0.6907	NPC315214
Remote Similarity	0.6906	NPC122463
Remote Similarity	0.6904	NPC126481
Remote Similarity	0.6904	NPC477888
Remote Similarity	0.6903	NPC100547
Remote Similarity	0.6903	NPC476997
Remote Similarity	0.69	NPC473184
Remote Similarity	0.6898	NPC476116
Remote Similarity	0.6897	NPC320394
Remote Similarity	0.6895	NPC235076
Remote Similarity	0.6895	NPC470549
Remote Similarity	0.6892	NPC174049
Remote Similarity	0.6889	NPC214142
Remote Similarity	0.6888	NPC109447
Remote Similarity	0.6886	NPC321592

Drug Structure

NPD6991 OpenBabel08211711352D 35 38 0 0 1 0 0 0 0 0999 V2000 -1.6876 5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 3.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 1.9487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8438 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 2.9231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3753 1.9487 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 4.6107 0.0000 F 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 -2.5315 5.3590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 2.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 3.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 25 2 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 1 0 0 0 27 31 2 0 0 0 0 27 34 1 0 0 0 0 28 14 1 6 0 0 0 28 33 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001692
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5746640
ChEBI
CAS Number

Drug Properties

Molecular Weight	522.13
ALogP	0.5114
MLogP	3.88
XLogP	8.325
HDA	3
HBD	1
Rotatable Bonds	14
TPSA	45.59
RO5 Violation	1