NPASS drugs

Drug Information

Drug ID:	NPD3834
Drug Name:
Molecular Formula:	C20H19N3O
Canonical SMILES:	COc1c/c(=C/2C=c3c(=N2)cccc3)/[nH]/c/1=Cc1[nH]c(cc1C)C
Standard InCHI:	InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17-,19-10-
Standard InCHIKey:	CVCLJVVBHYOXDC-IAZSKANUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3834

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	317
0.1-0.2	4032
0.2-0.3	10380
0.3-0.4	11411
0.4-0.5	2393
0.5-0.6	1463
0.6-0.7	797
0.7-0.8	95
0.8-0.85	2
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	0.84	NPC477815
Intermediate Similarity	0.8138	NPC104049
Intermediate Similarity	0.7867	NPC242556
Intermediate Similarity	0.7842	NPC41174
Intermediate Similarity	0.7806	NPC471458
Intermediate Similarity	0.775	NPC470509
Intermediate Similarity	0.7662	NPC37548
Intermediate Similarity	0.7662	NPC124005
Intermediate Similarity	0.7625	NPC8104
Intermediate Similarity	0.761	NPC473320
Intermediate Similarity	0.7603	NPC475450
Intermediate Similarity	0.758	NPC470507
Intermediate Similarity	0.7534	NPC22079
Intermediate Similarity	0.75	NPC105818
Intermediate Similarity	0.75	NPC24678
Intermediate Similarity	0.75	NPC250361
Intermediate Similarity	0.7484	NPC299594
Intermediate Similarity	0.7468	NPC38736
Intermediate Similarity	0.7466	NPC473587
Intermediate Similarity	0.7436	NPC187951
Intermediate Similarity	0.7421	NPC184476
Intermediate Similarity	0.7419	NPC129042
Intermediate Similarity	0.7415	NPC475428
Intermediate Similarity	0.7397	NPC473762
Intermediate Similarity	0.7365	NPC179365
Intermediate Similarity	0.736	NPC18487
Intermediate Similarity	0.7355	NPC314372
Intermediate Similarity	0.7355	NPC159856
Intermediate Similarity	0.7338	NPC190296
Intermediate Similarity	0.7333	NPC198988
Intermediate Similarity	0.732	NPC59084
Intermediate Similarity	0.732	NPC469780
Intermediate Similarity	0.732	NPC469779
Intermediate Similarity	0.732	NPC469767
Intermediate Similarity	0.732	NPC469761
Intermediate Similarity	0.732	NPC469768
Intermediate Similarity	0.732	NPC469784
Intermediate Similarity	0.732	NPC2949
Intermediate Similarity	0.732	NPC469783
Intermediate Similarity	0.7317	NPC49217
Intermediate Similarity	0.7315	NPC473930
Intermediate Similarity	0.7301	NPC271734
Intermediate Similarity	0.7301	NPC476118
Intermediate Similarity	0.7285	NPC218268
Intermediate Similarity	0.7285	NPC325252
Intermediate Similarity	0.7278	NPC6093
Intermediate Similarity	0.7273	NPC469766
Intermediate Similarity	0.7273	NPC473868
Intermediate Similarity	0.7273	NPC63157
Intermediate Similarity	0.7255	NPC73767
Intermediate Similarity	0.7244	NPC470440
Intermediate Similarity	0.7237	NPC84911
Intermediate Similarity	0.7222	NPC135141
Intermediate Similarity	0.7222	NPC92796
Intermediate Similarity	0.7205	NPC141353
Intermediate Similarity	0.7205	NPC285469
Intermediate Similarity	0.7195	NPC311276
Intermediate Similarity	0.7188	NPC469763
Intermediate Similarity	0.7188	NPC469786
Intermediate Similarity	0.7188	NPC259644
Intermediate Similarity	0.7188	NPC469765
Intermediate Similarity	0.7188	NPC25008
Intermediate Similarity	0.7188	NPC469760
Intermediate Similarity	0.7188	NPC73952
Intermediate Similarity	0.7171	NPC261195
Intermediate Similarity	0.7171	NPC96102
Intermediate Similarity	0.7171	NPC29886
Intermediate Similarity	0.7143	NPC212376
Intermediate Similarity	0.7143	NPC110126
Intermediate Similarity	0.7143	NPC88097
Intermediate Similarity	0.7143	NPC211572
Intermediate Similarity	0.7143	NPC70922
Intermediate Similarity	0.7143	NPC80597
Intermediate Similarity	0.7143	NPC34508
Intermediate Similarity	0.7143	NPC75540
Intermediate Similarity	0.7133	NPC82295
Intermediate Similarity	0.7124	NPC125746
Intermediate Similarity	0.7124	NPC105127
Intermediate Similarity	0.7099	NPC469785
Intermediate Similarity	0.7097	NPC115611
Intermediate Similarity	0.7083	NPC470498
Intermediate Similarity	0.7083	NPC6982
Intermediate Similarity	0.7063	NPC53947
Intermediate Similarity	0.7055	NPC469762
Intermediate Similarity	0.7052	NPC176127
Intermediate Similarity	0.7045	NPC242928
Intermediate Similarity	0.7044	NPC21605
Intermediate Similarity	0.7044	NPC477134
Intermediate Similarity	0.7044	NPC471957
Intermediate Similarity	0.7037	NPC75135
Intermediate Similarity	0.7032	NPC104483
Intermediate Similarity	0.7032	NPC312092
Intermediate Similarity	0.703	NPC16667
Intermediate Similarity	0.7011	NPC284678
Intermediate Similarity	0.7011	NPC84478
Intermediate Similarity	0.7006	NPC109447
Intermediate Similarity	0.7	NPC2272
Remote Similarity	0.6994	NPC169586
Remote Similarity	0.6993	NPC81561
Remote Similarity	0.6988	NPC271797
Remote Similarity	0.6988	NPC21174
Remote Similarity	0.6988	NPC472587
Remote Similarity	0.6988	NPC40779
Remote Similarity	0.6987	NPC284635
Remote Similarity	0.6987	NPC279081
Remote Similarity	0.6983	NPC84853
Remote Similarity	0.6981	NPC288838
Remote Similarity	0.6977	NPC270009
Remote Similarity	0.6975	NPC200214
Remote Similarity	0.6971	NPC473189
Remote Similarity	0.6971	NPC280290
Remote Similarity	0.6959	NPC288785
Remote Similarity	0.6957	NPC33421
Remote Similarity	0.6954	NPC117027
Remote Similarity	0.6933	NPC207726
Remote Similarity	0.6923	NPC148140
Remote Similarity	0.6918	NPC204141
Remote Similarity	0.6914	NPC470233
Remote Similarity	0.691	NPC76748
Remote Similarity	0.6905	NPC49954
Remote Similarity	0.6905	NPC160105
Remote Similarity	0.6905	NPC474561
Remote Similarity	0.6897	NPC192270
Remote Similarity	0.6897	NPC474798
Remote Similarity	0.6879	NPC141377
Remote Similarity	0.6879	NPC230002
Remote Similarity	0.6872	NPC92111
Remote Similarity	0.6871	NPC26872
Remote Similarity	0.6867	NPC131718
Remote Similarity	0.6864	NPC154293
Remote Similarity	0.6854	NPC296527
Remote Similarity	0.6854	NPC196251
Remote Similarity	0.6854	NPC111602
Remote Similarity	0.6854	NPC34271
Remote Similarity	0.6854	NPC63199
Remote Similarity	0.6854	NPC473666
Remote Similarity	0.6854	NPC102338
Remote Similarity	0.6854	NPC46413
Remote Similarity	0.6848	NPC212742
Remote Similarity	0.6848	NPC216643
Remote Similarity	0.6842	NPC97525
Remote Similarity	0.6839	NPC198339
Remote Similarity	0.6839	NPC469896
Remote Similarity	0.6832	NPC201380
Remote Similarity	0.6832	NPC179787
Remote Similarity	0.6826	NPC214106
Remote Similarity	0.6826	NPC282231
Remote Similarity	0.6824	NPC280548
Remote Similarity	0.6821	NPC293472
Remote Similarity	0.681	NPC216713
Remote Similarity	0.6807	NPC221786
Remote Similarity	0.6807	NPC475990
Remote Similarity	0.6807	NPC474880
Remote Similarity	0.6807	NPC67056
Remote Similarity	0.6802	NPC189812
Remote Similarity	0.6802	NPC329688
Remote Similarity	0.6796	NPC307963
Remote Similarity	0.679	NPC321911
Remote Similarity	0.6786	NPC102423
Remote Similarity	0.6786	NPC118511
Remote Similarity	0.6782	NPC472443
Remote Similarity	0.6782	NPC176199
Remote Similarity	0.6782	NPC215795
Remote Similarity	0.6782	NPC233050
Remote Similarity	0.6782	NPC276540
Remote Similarity	0.677	NPC63545
Remote Similarity	0.677	NPC143872
Remote Similarity	0.6766	NPC279918
Remote Similarity	0.6766	NPC229173
Remote Similarity	0.6765	NPC201700
Remote Similarity	0.6765	NPC63751
Remote Similarity	0.6765	NPC317430
Remote Similarity	0.6763	NPC134586
Remote Similarity	0.6761	NPC472444
Remote Similarity	0.6757	NPC214428
Remote Similarity	0.6757	NPC19872
Remote Similarity	0.6748	NPC148592
Remote Similarity	0.6747	NPC76982
Remote Similarity	0.6747	NPC26850
Remote Similarity	0.6747	NPC286427
Remote Similarity	0.6746	NPC470508
Remote Similarity	0.6744	NPC313791
Remote Similarity	0.6744	NPC161861
Remote Similarity	0.6744	NPC472123
Remote Similarity	0.6744	NPC314603
Remote Similarity	0.6743	NPC91179
Remote Similarity	0.6737	NPC473181
Remote Similarity	0.6735	NPC215519
Remote Similarity	0.673	NPC129412
Remote Similarity	0.673	NPC114033
Remote Similarity	0.673	NPC58268
Remote Similarity	0.673	NPC277157
Remote Similarity	0.673	NPC101130
Remote Similarity	0.6728	NPC469811
Remote Similarity	0.6726	NPC26491
Remote Similarity	0.6725	NPC194411
Remote Similarity	0.6725	NPC471943
Remote Similarity	0.6724	NPC68354
Remote Similarity	0.6724	NPC211997
Remote Similarity	0.6723	NPC472294

Drug Structure

NPD3834 OpenBabel08211704332D 26 29 0 0 0 0 0 0 0 0999 V2000 0.1240 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 3.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 -2.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 1.9424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.0000 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 -1.7601 -1.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 1.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 19 2 0 0 0 0 11 18 1 0 0 0 0 11 20 2 0 0 0 0 12 16 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002475
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11404337
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.15
ALogP	-0.0283
MLogP	3.22
XLogP	4.221
HDA	4
HBD	2
Rotatable Bonds	5
TPSA	49.41
RO5 Violation	0