NPASS drugs

Drug Information

Drug ID:	NPD3477
Drug Name:	Aqw051
Molecular Formula:	C19H22N2O
Canonical SMILES:	Cc1ccc(cc1)c1ccc(cn1)OC1CN2CCC1CC2
Standard InCHI:	InChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)18-7-6-17(12-20-18)22-19-13-21-10-8-16(19)9-11-21/h2-7,12,16,19H,8-11,13H2,1H3
Standard InCHIKey:	NPDLTEZXGWRMLQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3477

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	423
0.1-0.2	2413
0.2-0.3	9903
0.3-0.4	4246
0.4-0.5	10273
0.5-0.6	2291
0.6-0.7	1111
0.7-0.8	221
0.8-0.85	3
0.85-0.9	6
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	0.8632	NPC329708
High Similarity	0.8632	NPC47059
High Similarity	0.8632	NPC274291
High Similarity	0.8632	NPC264166
High Similarity	0.8632	NPC118832
High Similarity	0.8632	NPC165349
Intermediate Similarity	0.8132	NPC150048
Intermediate Similarity	0.8132	NPC203754
Intermediate Similarity	0.8073	NPC267928
Intermediate Similarity	0.799	NPC476582
Intermediate Similarity	0.799	NPC4071
Intermediate Similarity	0.799	NPC476578
Intermediate Similarity	0.7989	NPC118511
Intermediate Similarity	0.7949	NPC19872
Intermediate Similarity	0.7933	NPC177404
Intermediate Similarity	0.7919	NPC475774
Intermediate Similarity	0.7879	NPC16452
Intermediate Similarity	0.7879	NPC36229
Intermediate Similarity	0.7879	NPC476581
Intermediate Similarity	0.7861	NPC290689
Intermediate Similarity	0.785	NPC287208
Intermediate Similarity	0.7839	NPC472111
Intermediate Similarity	0.7831	NPC20249
Intermediate Similarity	0.7828	NPC245816
Intermediate Similarity	0.7828	NPC476138
Intermediate Similarity	0.7806	NPC287437
Intermediate Similarity	0.7797	NPC26872
Intermediate Similarity	0.7788	NPC216612
Intermediate Similarity	0.7773	NPC314954
Intermediate Similarity	0.7772	NPC133140
Intermediate Similarity	0.7772	NPC195268
Intermediate Similarity	0.7766	NPC219963
Intermediate Similarity	0.7765	NPC26850
Intermediate Similarity	0.7727	NPC31930
Intermediate Similarity	0.772	NPC92111
Intermediate Similarity	0.7717	NPC476518
Intermediate Similarity	0.7711	NPC313189
Intermediate Similarity	0.7696	NPC26679
Intermediate Similarity	0.7676	NPC14651
Intermediate Similarity	0.7676	NPC121658
Intermediate Similarity	0.7672	NPC161887
Intermediate Similarity	0.7672	NPC470474
Intermediate Similarity	0.7672	NPC266551
Intermediate Similarity	0.7668	NPC76748
Intermediate Similarity	0.7664	NPC469554
Intermediate Similarity	0.7659	NPC476287
Intermediate Similarity	0.7653	NPC473053
Intermediate Similarity	0.7641	NPC226202
Intermediate Similarity	0.7641	NPC289786
Intermediate Similarity	0.7634	NPC111624
Intermediate Similarity	0.7622	NPC314940
Intermediate Similarity	0.7622	NPC473764
Intermediate Similarity	0.7617	NPC296527
Intermediate Similarity	0.7612	NPC285558
Intermediate Similarity	0.761	NPC202605
Intermediate Similarity	0.761	NPC53069
Intermediate Similarity	0.761	NPC112206
Intermediate Similarity	0.761	NPC296482
Intermediate Similarity	0.761	NPC202768
Intermediate Similarity	0.7592	NPC284559
Intermediate Similarity	0.7581	NPC101543
Intermediate Similarity	0.7577	NPC3715
Intermediate Similarity	0.7574	NPC470164
Intermediate Similarity	0.7574	NPC323345
Intermediate Similarity	0.7561	NPC208284
Intermediate Similarity	0.7551	NPC307963
Intermediate Similarity	0.7549	NPC469589
Intermediate Similarity	0.7549	NPC185782
Intermediate Similarity	0.7546	NPC180504
Intermediate Similarity	0.7541	NPC124542
Intermediate Similarity	0.7541	NPC471177
Intermediate Similarity	0.7541	NPC59779
Intermediate Similarity	0.7537	NPC135549
Intermediate Similarity	0.7513	NPC283152
Intermediate Similarity	0.7512	NPC123976
Intermediate Similarity	0.7512	NPC167860
Intermediate Similarity	0.75	NPC176538
Intermediate Similarity	0.75	NPC329793
Intermediate Similarity	0.75	NPC477019
Intermediate Similarity	0.75	NPC288349
Intermediate Similarity	0.75	NPC315957
Intermediate Similarity	0.75	NPC312872
Intermediate Similarity	0.7459	NPC471178
Intermediate Similarity	0.744	NPC171409
Intermediate Similarity	0.744	NPC96405
Intermediate Similarity	0.7435	NPC168486
Intermediate Similarity	0.7435	NPC222592
Intermediate Similarity	0.7415	NPC82548
Intermediate Similarity	0.7415	NPC477111
Intermediate Similarity	0.7413	NPC234197
Intermediate Similarity	0.7399	NPC472434
Intermediate Similarity	0.7396	NPC118776
Intermediate Similarity	0.7394	NPC252590
Intermediate Similarity	0.7387	NPC251090
Intermediate Similarity	0.7385	NPC255800
Intermediate Similarity	0.7385	NPC96584
Intermediate Similarity	0.7382	NPC472168
Intermediate Similarity	0.7376	NPC232727
Intermediate Similarity	0.7374	NPC84853
Intermediate Similarity	0.7374	NPC198673
Intermediate Similarity	0.7371	NPC42591
Intermediate Similarity	0.7356	NPC94157
Intermediate Similarity	0.7356	NPC264176
Intermediate Similarity	0.7356	NPC472098
Intermediate Similarity	0.7346	NPC314270
Intermediate Similarity	0.7343	NPC470020
Intermediate Similarity	0.7333	NPC470799
Intermediate Similarity	0.7333	NPC8022
Intermediate Similarity	0.7321	NPC162530
Intermediate Similarity	0.7321	NPC469592
Intermediate Similarity	0.7321	NPC271215
Intermediate Similarity	0.7321	NPC149471
Intermediate Similarity	0.7321	NPC471080
Intermediate Similarity	0.732	NPC284678
Intermediate Similarity	0.7317	NPC477113
Intermediate Similarity	0.7313	NPC168911
Intermediate Similarity	0.7311	NPC213530
Intermediate Similarity	0.7311	NPC193267
Intermediate Similarity	0.7306	NPC141053
Intermediate Similarity	0.73	NPC13880
Intermediate Similarity	0.7296	NPC66083
Intermediate Similarity	0.7295	NPC174672
Intermediate Similarity	0.7295	NPC174758
Intermediate Similarity	0.7277	NPC288943
Intermediate Similarity	0.7277	NPC472099
Intermediate Similarity	0.7273	NPC251160
Intermediate Similarity	0.726	NPC188420
Intermediate Similarity	0.7251	NPC477110
Intermediate Similarity	0.7246	NPC475910
Intermediate Similarity	0.7241	NPC329747
Intermediate Similarity	0.7241	NPC11017
Intermediate Similarity	0.724	NPC211997
Intermediate Similarity	0.724	NPC295228
Intermediate Similarity	0.723	NPC292958
Intermediate Similarity	0.7228	NPC239954
Intermediate Similarity	0.7217	NPC472435
Intermediate Similarity	0.7217	NPC473513
Intermediate Similarity	0.7215	NPC201508
Intermediate Similarity	0.7208	NPC74382
Intermediate Similarity	0.7208	NPC206251
Intermediate Similarity	0.72	NPC79293
Intermediate Similarity	0.72	NPC279401
Intermediate Similarity	0.7198	NPC193238
Intermediate Similarity	0.7196	NPC132642
Intermediate Similarity	0.7195	NPC24802
Intermediate Similarity	0.7189	NPC470018
Intermediate Similarity	0.7188	NPC134586
Intermediate Similarity	0.7183	NPC23614
Intermediate Similarity	0.7183	NPC469594
Intermediate Similarity	0.7183	NPC173080
Intermediate Similarity	0.7183	NPC100079
Intermediate Similarity	0.7182	NPC49547
Intermediate Similarity	0.7179	NPC176127
Intermediate Similarity	0.7176	NPC322482
Intermediate Similarity	0.7172	NPC110741
Intermediate Similarity	0.7172	NPC242928
Intermediate Similarity	0.7172	NPC224327
Intermediate Similarity	0.7163	NPC476465
Intermediate Similarity	0.7157	NPC204385
Intermediate Similarity	0.7157	NPC249040
Intermediate Similarity	0.7156	NPC72905
Intermediate Similarity	0.7156	NPC74575
Intermediate Similarity	0.715	NPC17565
Intermediate Similarity	0.7149	NPC329631
Intermediate Similarity	0.7143	NPC320394
Intermediate Similarity	0.7136	NPC134079
Intermediate Similarity	0.7129	NPC194967
Intermediate Similarity	0.7128	NPC474798
Intermediate Similarity	0.7128	NPC206201
Intermediate Similarity	0.7124	NPC472436
Intermediate Similarity	0.7123	NPC235076
Intermediate Similarity	0.7123	NPC470549
Intermediate Similarity	0.7122	NPC470586
Intermediate Similarity	0.7114	NPC329541
Intermediate Similarity	0.7112	NPC25899
Intermediate Similarity	0.7108	NPC476167
Intermediate Similarity	0.7105	NPC44161
Intermediate Similarity	0.7103	NPC473822
Intermediate Similarity	0.7101	NPC470500
Intermediate Similarity	0.7098	NPC224764
Intermediate Similarity	0.7097	NPC65277
Intermediate Similarity	0.7095	NPC5145
Intermediate Similarity	0.7094	NPC224928
Intermediate Similarity	0.7089	NPC274982
Intermediate Similarity	0.7089	NPC170114
Intermediate Similarity	0.7083	NPC310118
Intermediate Similarity	0.7081	NPC470931
Intermediate Similarity	0.7078	NPC186351
Intermediate Similarity	0.7075	NPC266931
Intermediate Similarity	0.7075	NPC236668
Intermediate Similarity	0.7073	NPC121772
Intermediate Similarity	0.7071	NPC171171
Intermediate Similarity	0.707	NPC46451
Intermediate Similarity	0.7067	NPC474145
Intermediate Similarity	0.7067	NPC475841
Intermediate Similarity	0.7059	NPC84508
Intermediate Similarity	0.7059	NPC475253
Intermediate Similarity	0.7059	NPC192315
Intermediate Similarity	0.7056	NPC304926
Intermediate Similarity	0.7056	NPC476041

Drug Structure

NPD3477 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 14 2 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	294.17
ALogP	-0.3966
MLogP	3.22
XLogP	4.679
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	25.36
RO5 Violation	0