NPASS drugs

Drug Information

Drug ID:	NPD1770
Drug Name:
Molecular Formula:	C15H22N2O2
Canonical SMILES:	C=CCc1ccccc1OC/C(=N/O)/CNC(C)C
Standard InCHI:	InChI=1S/C15H22N2O2/c1-4-7-13-8-5-6-9-15(13)19-11-14(17-18)10-16-12(2)3/h4-6,8-9,12,16,18H,1,7,10-11H2,2-3H3/b17-14+
Standard InCHIKey:	XFQFSSGNEFUEPA-SAPNQHFASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1770

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	114
0.1-0.2	1011
0.2-0.3	6449
0.3-0.4	6694
0.4-0.5	5668
0.5-0.6	9219
0.6-0.7	1661
0.7-0.8	65
0.8-0.85	4
0.85-0.9	5
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	0.873	NPC136112
High Similarity	0.873	NPC141739
High Similarity	0.8615	NPC247018
High Similarity	0.8615	NPC97870
High Similarity	0.8615	NPC307123
Intermediate Similarity	0.8438	NPC320242
Intermediate Similarity	0.813	NPC26524
Intermediate Similarity	0.8029	NPC318591
Intermediate Similarity	0.8029	NPC231163
Intermediate Similarity	0.7863	NPC328267
Intermediate Similarity	0.7787	NPC186469
Intermediate Similarity	0.7724	NPC97811
Intermediate Similarity	0.7703	NPC156311
Intermediate Similarity	0.7557	NPC263835
Intermediate Similarity	0.754	NPC166837
Intermediate Similarity	0.754	NPC21890
Intermediate Similarity	0.7481	NPC256369
Intermediate Similarity	0.748	NPC42383
Intermediate Similarity	0.7444	NPC211992
Intermediate Similarity	0.744	NPC309982
Intermediate Similarity	0.7417	NPC95755
Intermediate Similarity	0.741	NPC274732
Intermediate Similarity	0.7398	NPC108875
Intermediate Similarity	0.7398	NPC38079
Intermediate Similarity	0.7388	NPC298486
Intermediate Similarity	0.7383	NPC47672
Intermediate Similarity	0.7361	NPC204546
Intermediate Similarity	0.7351	NPC233926
Intermediate Similarity	0.7339	NPC470393
Intermediate Similarity	0.7315	NPC258222
Intermediate Similarity	0.7292	NPC83289
Intermediate Similarity	0.7292	NPC189724
Intermediate Similarity	0.7292	NPC212850
Intermediate Similarity	0.7286	NPC470392
Intermediate Similarity	0.7236	NPC51633
Intermediate Similarity	0.7222	NPC194034
Intermediate Similarity	0.72	NPC473855
Intermediate Similarity	0.7194	NPC471321
Intermediate Similarity	0.7194	NPC471306
Intermediate Similarity	0.7177	NPC192596
Intermediate Similarity	0.7176	NPC303370
Intermediate Similarity	0.7165	NPC146530
Intermediate Similarity	0.7164	NPC17388
Intermediate Similarity	0.7164	NPC289330
Intermediate Similarity	0.7164	NPC471308
Intermediate Similarity	0.7164	NPC53596
Intermediate Similarity	0.7164	NPC321133
Intermediate Similarity	0.7164	NPC160120
Intermediate Similarity	0.7163	NPC471953
Intermediate Similarity	0.7143	NPC326801
Intermediate Similarity	0.7143	NPC78530
Intermediate Similarity	0.7133	NPC76412
Intermediate Similarity	0.7133	NPC470471
Intermediate Similarity	0.7131	NPC313918
Intermediate Similarity	0.7109	NPC24777
Intermediate Similarity	0.7095	NPC247298
Intermediate Similarity	0.709	NPC43275
Intermediate Similarity	0.7086	NPC109968
Intermediate Similarity	0.708	NPC255253
Intermediate Similarity	0.708	NPC217277
Intermediate Similarity	0.708	NPC211218
Intermediate Similarity	0.7073	NPC100870
Intermediate Similarity	0.7073	NPC471576
Intermediate Similarity	0.7071	NPC283079
Intermediate Similarity	0.7068	NPC120075
Intermediate Similarity	0.7054	NPC95977
Intermediate Similarity	0.7034	NPC470470
Intermediate Similarity	0.7029	NPC95733
Intermediate Similarity	0.7029	NPC62101
Intermediate Similarity	0.7015	NPC5932
Intermediate Similarity	0.7007	NPC471314
Intermediate Similarity	0.7007	NPC471315
Intermediate Similarity	0.7	NPC321956
Intermediate Similarity	0.7	NPC245974
Remote Similarity	0.6992	NPC258992
Remote Similarity	0.6985	NPC318357
Remote Similarity	0.6963	NPC283760
Remote Similarity	0.696	NPC84325
Remote Similarity	0.6953	NPC233320
Remote Similarity	0.6948	NPC203424
Remote Similarity	0.6948	NPC206372
Remote Similarity	0.6943	NPC22014
Remote Similarity	0.694	NPC323948
Remote Similarity	0.6929	NPC8302
Remote Similarity	0.6918	NPC253429
Remote Similarity	0.6917	NPC71853
Remote Similarity	0.6917	NPC213
Remote Similarity	0.6917	NPC10286
Remote Similarity	0.6906	NPC272463
Remote Similarity	0.6905	NPC12870
Remote Similarity	0.6905	NPC24327
Remote Similarity	0.6901	NPC262641
Remote Similarity	0.6897	NPC237227
Remote Similarity	0.6892	NPC474128
Remote Similarity	0.6889	NPC283616
Remote Similarity	0.6875	NPC176971
Remote Similarity	0.6871	NPC128877
Remote Similarity	0.6861	NPC83279
Remote Similarity	0.6857	NPC110131
Remote Similarity	0.6857	NPC29477
Remote Similarity	0.6855	NPC470161
Remote Similarity	0.685	NPC283546
Remote Similarity	0.6846	NPC308571
Remote Similarity	0.6846	NPC149545
Remote Similarity	0.6842	NPC324081
Remote Similarity	0.6842	NPC161696
Remote Similarity	0.6835	NPC140359
Remote Similarity	0.6835	NPC13020
Remote Similarity	0.6833	NPC177844
Remote Similarity	0.6833	NPC99886
Remote Similarity	0.6833	NPC8002
Remote Similarity	0.6833	NPC259134
Remote Similarity	0.6825	NPC307425
Remote Similarity	0.6822	NPC157473
Remote Similarity	0.6822	NPC258171
Remote Similarity	0.6822	NPC151530
Remote Similarity	0.6818	NPC280760
Remote Similarity	0.6818	NPC474920
Remote Similarity	0.6815	NPC137096
Remote Similarity	0.6809	NPC301713
Remote Similarity	0.68	NPC470472
Remote Similarity	0.68	NPC135349
Remote Similarity	0.6797	NPC128730
Remote Similarity	0.6797	NPC475269
Remote Similarity	0.6797	NPC227255
Remote Similarity	0.6795	NPC477564
Remote Similarity	0.6795	NPC2295
Remote Similarity	0.6794	NPC106141
Remote Similarity	0.6794	NPC231251
Remote Similarity	0.6794	NPC46844
Remote Similarity	0.6794	NPC25067
Remote Similarity	0.6794	NPC88868
Remote Similarity	0.679	NPC477255
Remote Similarity	0.6788	NPC41801
Remote Similarity	0.6779	NPC323204
Remote Similarity	0.6772	NPC305205
Remote Similarity	0.6769	NPC291837
Remote Similarity	0.6769	NPC241549
Remote Similarity	0.6767	NPC90903
Remote Similarity	0.6761	NPC99798
Remote Similarity	0.6761	NPC291847
Remote Similarity	0.6761	NPC157740
Remote Similarity	0.6761	NPC153990
Remote Similarity	0.6761	NPC191302
Remote Similarity	0.6759	NPC160692
Remote Similarity	0.6759	NPC132308
Remote Similarity	0.6748	NPC471581
Remote Similarity	0.6746	NPC107101
Remote Similarity	0.6744	NPC30416
Remote Similarity	0.6744	NPC113457
Remote Similarity	0.6742	NPC275627
Remote Similarity	0.6742	NPC55300
Remote Similarity	0.6741	NPC154256
Remote Similarity	0.6741	NPC290470
Remote Similarity	0.6735	NPC106606
Remote Similarity	0.672	NPC107619
Remote Similarity	0.6719	NPC147000
Remote Similarity	0.6719	NPC226778
Remote Similarity	0.6719	NPC150254
Remote Similarity	0.6719	NPC304761
Remote Similarity	0.6718	NPC474272
Remote Similarity	0.6716	NPC235250
Remote Similarity	0.6716	NPC118202
Remote Similarity	0.6715	NPC32152
Remote Similarity	0.6715	NPC172253
Remote Similarity	0.6715	NPC98748
Remote Similarity	0.6715	NPC59561
Remote Similarity	0.6713	NPC147247
Remote Similarity	0.6713	NPC246974
Remote Similarity	0.6711	NPC477837
Remote Similarity	0.6711	NPC168861
Remote Similarity	0.6711	NPC477838
Remote Similarity	0.6709	NPC29647
Remote Similarity	0.6693	NPC300166
Remote Similarity	0.6692	NPC165646
Remote Similarity	0.6692	NPC251306
Remote Similarity	0.6692	NPC115379
Remote Similarity	0.6692	NPC199462
Remote Similarity	0.669	NPC218323
Remote Similarity	0.669	NPC118419
Remote Similarity	0.669	NPC156944
Remote Similarity	0.6689	NPC197045
Remote Similarity	0.6689	NPC474673
Remote Similarity	0.6667	NPC256689
Remote Similarity	0.6667	NPC31314
Remote Similarity	0.6667	NPC79328
Remote Similarity	0.6667	NPC301321
Remote Similarity	0.6667	NPC473393
Remote Similarity	0.6667	NPC474131
Remote Similarity	0.6667	NPC300955
Remote Similarity	0.6667	NPC123011
Remote Similarity	0.6667	NPC473809
Remote Similarity	0.6667	NPC139891
Remote Similarity	0.6667	NPC105513
Remote Similarity	0.6667	NPC473718
Remote Similarity	0.6667	NPC317254
Remote Similarity	0.6667	NPC137685
Remote Similarity	0.6667	NPC193193
Remote Similarity	0.6667	NPC238115
Remote Similarity	0.6667	NPC232295

Drug Structure

NPD1770 OpenBabel08211701082D 21 21 0 0 0 0 0 0 0 0999 V2000 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 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 0.0000 -2.0000 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 1.7321 -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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 0.8660 4.5000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014787
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	262.17
ALogP	-0.1191
MLogP	2.67
XLogP	3.506
HDA	1
HBD	2
Rotatable Bonds	11
TPSA	53.85
RO5 Violation	0