NPASS drugs

Drug Information

Drug ID:	NPD3402
Drug Name:	ABT-107
Molecular Formula:	C19H20N4O
Canonical SMILES:	c1cc2c([nH]1)ccc(c2)c1ccc(nn1)O[C@H]1CN2CCC1CC2
Standard InCHI:	InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1
Standard InCHIKey:	LUKNJAQKVPBDSC-SFHVURJKSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3402

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	519
0.1-0.2	3333
0.2-0.3	9449
0.3-0.4	10129
0.4-0.5	4551
0.5-0.6	1643
0.6-0.7	1091
0.7-0.8	174
0.8-0.85	0
0.85-0.9	1
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	0.8605	NPC180504
Intermediate Similarity	0.7972	NPC208284
Intermediate Similarity	0.7923	NPC19872
Intermediate Similarity	0.7882	NPC92111
Intermediate Similarity	0.7857	NPC285558
Intermediate Similarity	0.7838	NPC314954
Intermediate Similarity	0.7833	NPC76748
Intermediate Similarity	0.7783	NPC296527
Intermediate Similarity	0.7773	NPC118832
Intermediate Similarity	0.7773	NPC329708
Intermediate Similarity	0.7773	NPC165349
Intermediate Similarity	0.7773	NPC264166
Intermediate Similarity	0.7773	NPC274291
Intermediate Similarity	0.7773	NPC47059
Intermediate Similarity	0.7757	NPC167860
Intermediate Similarity	0.7757	NPC123976
Intermediate Similarity	0.7751	NPC329793
Intermediate Similarity	0.7751	NPC176538
Intermediate Similarity	0.7733	NPC469554
Intermediate Similarity	0.7725	NPC476138
Intermediate Similarity	0.7725	NPC245816
Intermediate Similarity	0.7718	NPC307963
Intermediate Similarity	0.7696	NPC470549
Intermediate Similarity	0.7685	NPC94157
Intermediate Similarity	0.7664	NPC476465
Intermediate Similarity	0.7661	NPC170114
Intermediate Similarity	0.7655	NPC101543
Intermediate Similarity	0.763	NPC232727
Intermediate Similarity	0.7604	NPC26679
Intermediate Similarity	0.7586	NPC284678
Intermediate Similarity	0.7569	NPC476287
Intermediate Similarity	0.756	NPC251090
Intermediate Similarity	0.7557	NPC193267
Intermediate Similarity	0.7557	NPC213530
Intermediate Similarity	0.7523	NPC132642
Intermediate Similarity	0.75	NPC475910
Intermediate Similarity	0.75	NPC288349
Intermediate Similarity	0.75	NPC329747
Intermediate Similarity	0.7478	NPC295228
Intermediate Similarity	0.7476	NPC13880
Intermediate Similarity	0.7465	NPC185782
Intermediate Similarity	0.7463	NPC150048
Intermediate Similarity	0.7463	NPC203754
Intermediate Similarity	0.7441	NPC267928
Intermediate Similarity	0.744	NPC242928
Intermediate Similarity	0.7421	NPC472027
Intermediate Similarity	0.7415	NPC471891
Intermediate Similarity	0.7409	NPC469592
Intermediate Similarity	0.7409	NPC471080
Intermediate Similarity	0.7406	NPC72211
Intermediate Similarity	0.7393	NPC70259
Intermediate Similarity	0.7387	NPC476041
Intermediate Similarity	0.7387	NPC304926
Intermediate Similarity	0.7383	NPC267423
Intermediate Similarity	0.738	NPC475253
Intermediate Similarity	0.7361	NPC470500
Intermediate Similarity	0.7352	NPC11464
Intermediate Similarity	0.7352	NPC5145
Intermediate Similarity	0.735	NPC81175
Intermediate Similarity	0.7346	NPC205934
Intermediate Similarity	0.7346	NPC43787
Intermediate Similarity	0.7342	NPC251936
Intermediate Similarity	0.7333	NPC310118
Intermediate Similarity	0.7333	NPC324149
Intermediate Similarity	0.733	NPC266931
Intermediate Similarity	0.733	NPC473757
Intermediate Similarity	0.7327	NPC472111
Intermediate Similarity	0.7324	NPC265576
Intermediate Similarity	0.7315	NPC475774
Intermediate Similarity	0.7315	NPC162484
Intermediate Similarity	0.7306	NPC473181
Intermediate Similarity	0.7302	NPC476044
Intermediate Similarity	0.7301	NPC280272
Intermediate Similarity	0.7289	NPC477533
Intermediate Similarity	0.7284	NPC24802
Intermediate Similarity	0.7282	NPC176127
Intermediate Similarity	0.7277	NPC469594
Intermediate Similarity	0.7273	NPC471304
Intermediate Similarity	0.7273	NPC199667
Intermediate Similarity	0.7265	NPC8022
Intermediate Similarity	0.7265	NPC470799
Intermediate Similarity	0.726	NPC171171
Intermediate Similarity	0.726	NPC287208
Intermediate Similarity	0.7256	NPC121772
Intermediate Similarity	0.7256	NPC249040
Intermediate Similarity	0.7251	NPC99666
Intermediate Similarity	0.7249	NPC6215
Intermediate Similarity	0.7249	NPC473185
Intermediate Similarity	0.7249	NPC110151
Intermediate Similarity	0.7248	NPC477113
Intermediate Similarity	0.7248	NPC476106
Intermediate Similarity	0.7217	NPC84853
Intermediate Similarity	0.7212	NPC472099
Intermediate Similarity	0.7209	NPC128823
Intermediate Similarity	0.7207	NPC473180
Intermediate Similarity	0.7202	NPC475070
Intermediate Similarity	0.7198	NPC48938
Intermediate Similarity	0.7198	NPC196718
Intermediate Similarity	0.7198	NPC102593
Intermediate Similarity	0.7198	NPC473186
Intermediate Similarity	0.7198	NPC220765
Intermediate Similarity	0.7189	NPC291535
Intermediate Similarity	0.7189	NPC475112
Intermediate Similarity	0.7189	NPC475085
Intermediate Similarity	0.7188	NPC477110
Intermediate Similarity	0.7182	NPC477111
Intermediate Similarity	0.7176	NPC315957
Intermediate Similarity	0.7168	NPC292958
Intermediate Similarity	0.7163	NPC84478
Intermediate Similarity	0.7163	NPC204717
Intermediate Similarity	0.7156	NPC95783
Intermediate Similarity	0.715	NPC474798
Intermediate Similarity	0.7149	NPC201697
Intermediate Similarity	0.7137	NPC39370
Intermediate Similarity	0.713	NPC476582
Intermediate Similarity	0.713	NPC4071
Intermediate Similarity	0.713	NPC476578
Intermediate Similarity	0.713	NPC287437
Intermediate Similarity	0.7129	NPC314002
Intermediate Similarity	0.7123	NPC470930
Intermediate Similarity	0.7122	NPC224764
Intermediate Similarity	0.7117	NPC290689
Intermediate Similarity	0.7116	NPC70956
Intermediate Similarity	0.7116	NPC243834
Intermediate Similarity	0.7111	NPC152768
Intermediate Similarity	0.7111	NPC148183
Intermediate Similarity	0.7105	NPC471506
Intermediate Similarity	0.7105	NPC60621
Intermediate Similarity	0.7104	NPC82548
Intermediate Similarity	0.7103	NPC131017
Intermediate Similarity	0.71	NPC476492
Intermediate Similarity	0.7098	NPC478074
Intermediate Similarity	0.7097	NPC11017
Intermediate Similarity	0.7091	NPC475288
Intermediate Similarity	0.7087	NPC184964
Intermediate Similarity	0.7083	NPC475666
Intermediate Similarity	0.7083	NPC192315
Intermediate Similarity	0.7082	NPC476451
Intermediate Similarity	0.7078	NPC223427
Intermediate Similarity	0.7072	NPC469589
Intermediate Similarity	0.707	NPC194967
Intermediate Similarity	0.7065	NPC102423
Intermediate Similarity	0.7065	NPC311276
Intermediate Similarity	0.7062	NPC46580
Intermediate Similarity	0.7059	NPC313189
Intermediate Similarity	0.7056	NPC198673
Intermediate Similarity	0.7056	NPC475190
Intermediate Similarity	0.7054	NPC316981
Intermediate Similarity	0.7053	NPC42979
Intermediate Similarity	0.7051	NPC49547
Intermediate Similarity	0.7051	NPC476167
Intermediate Similarity	0.7051	NPC187558
Intermediate Similarity	0.705	NPC131718
Intermediate Similarity	0.7048	NPC96321
Intermediate Similarity	0.7048	NPC473189
Intermediate Similarity	0.7045	NPC36229
Intermediate Similarity	0.7045	NPC476581
Intermediate Similarity	0.7045	NPC16452
Intermediate Similarity	0.7042	NPC81939
Intermediate Similarity	0.7037	NPC77555
Intermediate Similarity	0.7035	NPC26850
Intermediate Similarity	0.7031	NPC477532
Intermediate Similarity	0.7029	NPC477067
Intermediate Similarity	0.7029	NPC478082
Intermediate Similarity	0.7027	NPC314957
Intermediate Similarity	0.7026	NPC475258
Intermediate Similarity	0.7018	NPC234197
Intermediate Similarity	0.7018	NPC473179
Intermediate Similarity	0.7017	NPC477861
Intermediate Similarity	0.7013	NPC21638
Intermediate Similarity	0.7009	NPC260434
Intermediate Similarity	0.7005	NPC151939
Intermediate Similarity	0.7005	NPC168911
Intermediate Similarity	0.7004	NPC473183
Intermediate Similarity	0.7	NPC216612
Remote Similarity	0.6996	NPC26543
Remote Similarity	0.6996	NPC476116
Remote Similarity	0.6996	NPC174672
Remote Similarity	0.6996	NPC174758
Remote Similarity	0.6992	NPC53534
Remote Similarity	0.6983	NPC909
Remote Similarity	0.6983	NPC24370
Remote Similarity	0.6983	NPC319232
Remote Similarity	0.6983	NPC475338
Remote Similarity	0.6982	NPC135549
Remote Similarity	0.6982	NPC473362
Remote Similarity	0.6982	NPC166492
Remote Similarity	0.6978	NPC48353
Remote Similarity	0.6978	NPC53069
Remote Similarity	0.6978	NPC202768
Remote Similarity	0.6978	NPC296482
Remote Similarity	0.6977	NPC106937
Remote Similarity	0.6975	NPC41679
Remote Similarity	0.6974	NPC473041
Remote Similarity	0.6972	NPC32200
Remote Similarity	0.6971	NPC472434
Remote Similarity	0.697	NPC26872
Remote Similarity	0.697	NPC122436
Remote Similarity	0.696	NPC152620
Remote Similarity	0.696	NPC183407

Drug Structure

NPD3402 OpenBabel08211703112D 25 29 0 0 1 0 0 0 0 0999 V2000 -1.4324 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3477 -2.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 -1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0220 -0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 -3.0053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2032 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8285 -2.3759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5159 -2.8209 0.0000 C 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 -3.7450 -1.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.9308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -0.5738 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.2868 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 24 1 6 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011219
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.16
ALogP	-1.459
MLogP	3
XLogP	3.2
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	54.04
RO5 Violation	0