NPASS drugs

Drug Information

Drug ID:	NPD6305
Drug Name:
Molecular Formula:	C25H30N6O
Canonical SMILES:	CCCCc1cn(c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCCC
Standard InCHI:	InChI=1S/C25H30N6O/c1-3-5-9-21-18-30(16-6-4-2)25(32)31(21)17-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24-26-28-29-27-24/h7-8,10-15,18H,3-6,9,16-17H2,1-2H3,(H,26,27,28,29)
Standard InCHIKey:	JYOGXGMOSXSRMV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6305

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	472
0.1-0.2	3713
0.2-0.3	14178
0.3-0.4	8294
0.4-0.5	3185
0.5-0.6	1014
0.6-0.7	34
0.7-0.8	0
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
Remote Similarity	0.6376	NPC317031
Remote Similarity	0.6369	NPC317054
Remote Similarity	0.6358	NPC264580
Remote Similarity	0.625	NPC470440
Remote Similarity	0.6242	NPC187036
Remote Similarity	0.6203	NPC478079
Remote Similarity	0.6176	NPC109787
Remote Similarity	0.6159	NPC288232
Remote Similarity	0.6149	NPC51054
Remote Similarity	0.6145	NPC104483
Remote Similarity	0.6141	NPC16659
Remote Similarity	0.6127	NPC200214
Remote Similarity	0.6105	NPC33421
Remote Similarity	0.6101	NPC145754
Remote Similarity	0.6092	NPC476297
Remote Similarity	0.6092	NPC476219
Remote Similarity	0.6089	NPC49217
Remote Similarity	0.6087	NPC265710
Remote Similarity	0.6078	NPC192209
Remote Similarity	0.6076	NPC52764
Remote Similarity	0.6059	NPC204141
Remote Similarity	0.6033	NPC240088
Remote Similarity	0.6033	NPC473380
Remote Similarity	0.6024	NPC314102
Remote Similarity	0.6024	NPC251722
Remote Similarity	0.6024	NPC469560
Remote Similarity	0.6024	NPC150259
Remote Similarity	0.6024	NPC125746
Remote Similarity	0.6012	NPC238499
Remote Similarity	0.6012	NPC475450
Remote Similarity	0.6012	NPC59084
Remote Similarity	0.6012	NPC2949
Remote Similarity	0.6012	NPC53947
Remote Similarity	0.6	NPC198988
Remote Similarity	0.5989	NPC206819
Remote Similarity	0.5989	NPC318065
Remote Similarity	0.5989	NPC56765
Remote Similarity	0.5989	NPC6436
Remote Similarity	0.5979	NPC17273
Remote Similarity	0.5979	NPC135601
Remote Similarity	0.5979	NPC141612
Remote Similarity	0.5978	NPC478182
Remote Similarity	0.5976	NPC473868
Remote Similarity	0.5976	NPC63157
Remote Similarity	0.5974	NPC313449
Remote Similarity	0.5955	NPC215584
Remote Similarity	0.5955	NPC44773
Remote Similarity	0.5952	NPC312092
Remote Similarity	0.5952	NPC73767
Remote Similarity	0.5951	NPC22079
Remote Similarity	0.5943	NPC281094
Remote Similarity	0.5941	NPC20144
Remote Similarity	0.5932	NPC286427
Remote Similarity	0.5932	NPC477887
Remote Similarity	0.593	NPC143872
Remote Similarity	0.593	NPC288838
Remote Similarity	0.5926	NPC9856
Remote Similarity	0.5922	NPC470203
Remote Similarity	0.5921	NPC296163
Remote Similarity	0.5917	NPC469767
Remote Similarity	0.5917	NPC469761
Remote Similarity	0.5917	NPC469779
Remote Similarity	0.5917	NPC469784
Remote Similarity	0.5917	NPC469768
Remote Similarity	0.5917	NPC469783
Remote Similarity	0.5917	NPC469780
Remote Similarity	0.5906	NPC164802
Remote Similarity	0.5904	NPC471123
Remote Similarity	0.5904	NPC267508
Remote Similarity	0.5904	NPC470205
Remote Similarity	0.5901	NPC250361
Remote Similarity	0.5899	NPC221786
Remote Similarity	0.5899	NPC474880
Remote Similarity	0.5899	NPC41257
Remote Similarity	0.5899	NPC135141
Remote Similarity	0.5899	NPC92796
Remote Similarity	0.5899	NPC475990
Remote Similarity	0.5896	NPC114209
Remote Similarity	0.589	NPC473587
Remote Similarity	0.5889	NPC90723
Remote Similarity	0.5886	NPC470233
Remote Similarity	0.5886	NPC117032
Remote Similarity	0.5882	NPC469766
Remote Similarity	0.5872	NPC314372
Remote Similarity	0.5871	NPC476566
Remote Similarity	0.587	NPC161861
Remote Similarity	0.5868	NPC325252
Remote Similarity	0.5866	NPC229173
Remote Similarity	0.5866	NPC470204
Remote Similarity	0.5858	NPC88097
Remote Similarity	0.5858	NPC110126
Remote Similarity	0.5856	NPC2165
Remote Similarity	0.5856	NPC195507
Remote Similarity	0.5854	NPC475428
Remote Similarity	0.5854	NPC282398
Remote Similarity	0.5852	NPC200743
Remote Similarity	0.5848	NPC190296
Remote Similarity	0.5847	NPC194411
Remote Similarity	0.5843	NPC316910
Remote Similarity	0.5838	NPC478186
Remote Similarity	0.5833	NPC65408
Remote Similarity	0.5833	NPC84911
Remote Similarity	0.5833	NPC194881
Remote Similarity	0.5829	NPC40070
Remote Similarity	0.5829	NPC105818
Remote Similarity	0.5829	NPC24678
Remote Similarity	0.5828	NPC473762
Remote Similarity	0.5823	NPC475915
Remote Similarity	0.5818	NPC179365
Remote Similarity	0.5812	NPC94752
Remote Similarity	0.581	NPC293487
Remote Similarity	0.5805	NPC477134
Remote Similarity	0.5805	NPC21605
Remote Similarity	0.5805	NPC470111
Remote Similarity	0.5802	NPC476950
Remote Similarity	0.5801	NPC478184
Remote Similarity	0.5801	NPC472587
Remote Similarity	0.5799	NPC243162
Remote Similarity	0.5796	NPC143603
Remote Similarity	0.5796	NPC91958
Remote Similarity	0.5789	NPC21429
Remote Similarity	0.5786	NPC265605
Remote Similarity	0.5786	NPC182570
Remote Similarity	0.5786	NPC48564
Remote Similarity	0.5783	NPC473930
Remote Similarity	0.5774	NPC261195
Remote Similarity	0.5774	NPC29886
Remote Similarity	0.5774	NPC96102
Remote Similarity	0.5774	NPC218268
Remote Similarity	0.5771	NPC187951
Remote Similarity	0.5771	NPC37548
Remote Similarity	0.5765	NPC471574
Remote Similarity	0.5763	NPC259644
Remote Similarity	0.5763	NPC469786
Remote Similarity	0.5763	NPC469765
Remote Similarity	0.5763	NPC469760
Remote Similarity	0.5763	NPC469763
Remote Similarity	0.5763	NPC25008
Remote Similarity	0.5763	NPC73952
Remote Similarity	0.5759	NPC308931
Remote Similarity	0.5759	NPC99939
Remote Similarity	0.5756	NPC136002
Remote Similarity	0.5754	NPC216643
Remote Similarity	0.5754	NPC129721
Remote Similarity	0.5753	NPC37423
Remote Similarity	0.5753	NPC275305
Remote Similarity	0.5753	NPC471579
Remote Similarity	0.5747	NPC469740
Remote Similarity	0.5746	NPC225018
Remote Similarity	0.5745	NPC470926
Remote Similarity	0.5745	NPC176199
Remote Similarity	0.5745	NPC215795
Remote Similarity	0.5744	NPC471386
Remote Similarity	0.5741	NPC252794
Remote Similarity	0.574	NPC105127
Remote Similarity	0.5739	NPC66936
Remote Similarity	0.5738	NPC478183
Remote Similarity	0.5732	NPC81561
Remote Similarity	0.5731	NPC115611
Remote Similarity	0.573	NPC211572
Remote Similarity	0.573	NPC212376
Remote Similarity	0.573	NPC75540
Remote Similarity	0.573	NPC70922
Remote Similarity	0.573	NPC80597
Remote Similarity	0.5723	NPC101165
Remote Similarity	0.5723	NPC242556
Remote Similarity	0.5722	NPC276085
Remote Similarity	0.5714	NPC291610
Remote Similarity	0.5714	NPC21174
Remote Similarity	0.5714	NPC325599
Remote Similarity	0.5714	NPC271797
Remote Similarity	0.5714	NPC471957
Remote Similarity	0.5714	NPC179787
Remote Similarity	0.5714	NPC91179
Remote Similarity	0.5714	NPC201380
Remote Similarity	0.5707	NPC472294
Remote Similarity	0.5706	NPC169433
Remote Similarity	0.5706	NPC469975
Remote Similarity	0.5698	NPC277157
Remote Similarity	0.5696	NPC162689
Remote Similarity	0.5696	NPC54102
Remote Similarity	0.5691	NPC64436
Remote Similarity	0.5691	NPC122141
Remote Similarity	0.5691	NPC68650
Remote Similarity	0.5691	NPC68354
Remote Similarity	0.569	NPC159856
Remote Similarity	0.569	NPC285731
Remote Similarity	0.569	NPC469735
Remote Similarity	0.5682	NPC321911
Remote Similarity	0.5679	NPC122718
Remote Similarity	0.5677	NPC133003
Remote Similarity	0.5676	NPC474897
Remote Similarity	0.5676	NPC91895
Remote Similarity	0.5676	NPC65080
Remote Similarity	0.5676	NPC116961
Remote Similarity	0.5674	NPC325903
Remote Similarity	0.5673	NPC301760
Remote Similarity	0.5673	NPC32002
Remote Similarity	0.5673	NPC316811
Remote Similarity	0.5673	NPC315348

Drug Structure

NPD6305 OpenBabel08211709092D 33 36 0 0 0 0 0 0 0 0999 V2000 -3.4187 6.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 6.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 5.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 2.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -2.9641 2.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 1.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 20 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012760
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9954408
ChEBI
CAS Number

Drug Properties

Molecular Weight	430.25
ALogP	-2.3187
MLogP	3.44
XLogP	7.924
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	78.01
RO5 Violation	1