NPASS drugs

Drug Information

Drug ID:	NPD2960
Drug Name:
Molecular Formula:	C18H21N5
Canonical SMILES:	CN1C[C@H](Cn2cncn2)CC2[C@H]1Cc1c[nH]c3c1c2ccc3
Standard InCHI:	InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15?,17-/m1/s1
Standard InCHIKey:	AIBHLZVVPXCTKY-XURPUJGUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2960

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	902
0.1-0.2	9286
0.2-0.3	14741
0.3-0.4	2693
0.4-0.5	1343
0.5-0.6	1172
0.6-0.7	611
0.7-0.8	136
0.8-0.85	6
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	0.8439	NPC56765
Intermediate Similarity	0.8229	NPC318065
Intermediate Similarity	0.8229	NPC206819
Intermediate Similarity	0.8079	NPC215584
Intermediate Similarity	0.8079	NPC44773
Intermediate Similarity	0.8023	NPC41257
Intermediate Similarity	0.7989	NPC90723
Intermediate Similarity	0.7989	NPC53947
Intermediate Similarity	0.7966	NPC286427
Intermediate Similarity	0.7933	NPC470203
Intermediate Similarity	0.7886	NPC33421
Intermediate Similarity	0.7877	NPC470204
Intermediate Similarity	0.7816	NPC288838
Intermediate Similarity	0.7814	NPC194411
Intermediate Similarity	0.7765	NPC216643
Intermediate Similarity	0.7742	NPC280852
Intermediate Similarity	0.7692	NPC317105
Intermediate Similarity	0.7688	NPC275305
Intermediate Similarity	0.7688	NPC37423
Intermediate Similarity	0.768	NPC122141
Intermediate Similarity	0.766	NPC176199
Intermediate Similarity	0.766	NPC215795
Intermediate Similarity	0.764	NPC470233
Intermediate Similarity	0.7619	NPC16659
Intermediate Similarity	0.7614	NPC143872
Intermediate Similarity	0.7606	NPC68354
Intermediate Similarity	0.7598	NPC325903
Intermediate Similarity	0.7572	NPC73767
Intermediate Similarity	0.7572	NPC110126
Intermediate Similarity	0.7566	NPC265710
Intermediate Similarity	0.7557	NPC204141
Intermediate Similarity	0.7529	NPC469767
Intermediate Similarity	0.7529	NPC469783
Intermediate Similarity	0.7529	NPC469768
Intermediate Similarity	0.7529	NPC469761
Intermediate Similarity	0.7529	NPC469780
Intermediate Similarity	0.7529	NPC469779
Intermediate Similarity	0.7529	NPC469784
Intermediate Similarity	0.7528	NPC321911
Intermediate Similarity	0.7527	NPC475990
Intermediate Similarity	0.7527	NPC92796
Intermediate Similarity	0.7527	NPC474880
Intermediate Similarity	0.7527	NPC221786
Intermediate Similarity	0.7527	NPC135141
Intermediate Similarity	0.7514	NPC49217
Intermediate Similarity	0.7514	NPC51054
Intermediate Similarity	0.75	NPC317054
Intermediate Similarity	0.7487	NPC95783
Intermediate Similarity	0.7486	NPC229173
Intermediate Similarity	0.7486	NPC469766
Intermediate Similarity	0.7472	NPC469811
Intermediate Similarity	0.7472	NPC179787
Intermediate Similarity	0.7472	NPC201380
Intermediate Similarity	0.7472	NPC21605
Intermediate Similarity	0.7457	NPC84911
Intermediate Similarity	0.7457	NPC105127
Intermediate Similarity	0.7447	NPC477611
Intermediate Similarity	0.7432	NPC300238
Intermediate Similarity	0.7421	NPC240088
Intermediate Similarity	0.7421	NPC473380
Intermediate Similarity	0.7416	NPC63545
Intermediate Similarity	0.7411	NPC316359
Intermediate Similarity	0.7411	NPC315617
Intermediate Similarity	0.7399	NPC261195
Intermediate Similarity	0.7399	NPC96102
Intermediate Similarity	0.7399	NPC29886
Intermediate Similarity	0.7396	NPC307191
Intermediate Similarity	0.7386	NPC63157
Intermediate Similarity	0.7386	NPC473868
Intermediate Similarity	0.7363	NPC476219
Intermediate Similarity	0.7356	NPC314102
Intermediate Similarity	0.7356	NPC251722
Intermediate Similarity	0.733	NPC59084
Intermediate Similarity	0.733	NPC59269
Intermediate Similarity	0.733	NPC116555
Intermediate Similarity	0.7323	NPC316018
Intermediate Similarity	0.7323	NPC314058
Intermediate Similarity	0.7316	NPC471579
Intermediate Similarity	0.7314	NPC169433
Intermediate Similarity	0.7302	NPC201634
Intermediate Similarity	0.7293	NPC40070
Intermediate Similarity	0.7277	NPC474958
Intermediate Similarity	0.7268	NPC476297
Intermediate Similarity	0.7263	NPC314372
Intermediate Similarity	0.7258	NPC225018
Intermediate Similarity	0.7249	NPC474897
Intermediate Similarity	0.7247	NPC190296
Intermediate Similarity	0.7232	NPC279081
Intermediate Similarity	0.7222	NPC231536
Intermediate Similarity	0.72	NPC325252
Intermediate Similarity	0.7198	NPC105818
Intermediate Similarity	0.7198	NPC24678
Intermediate Similarity	0.7194	NPC99939
Intermediate Similarity	0.7194	NPC15102
Intermediate Similarity	0.7194	NPC308931
Intermediate Similarity	0.7189	NPC236711
Intermediate Similarity	0.7182	NPC477134
Intermediate Similarity	0.7175	NPC312092
Intermediate Similarity	0.7175	NPC88097
Intermediate Similarity	0.7168	NPC82295
Intermediate Similarity	0.7165	NPC314919
Intermediate Similarity	0.7159	NPC125746
Intermediate Similarity	0.7143	NPC198988
Intermediate Similarity	0.7135	NPC115611
Intermediate Similarity	0.7135	NPC230002
Intermediate Similarity	0.7135	NPC2949
Intermediate Similarity	0.7122	NPC469308
Intermediate Similarity	0.712	NPC469765
Intermediate Similarity	0.712	NPC200214
Intermediate Similarity	0.712	NPC259644
Intermediate Similarity	0.712	NPC25008
Intermediate Similarity	0.712	NPC469763
Intermediate Similarity	0.712	NPC469760
Intermediate Similarity	0.712	NPC82331
Intermediate Similarity	0.712	NPC469786
Intermediate Similarity	0.712	NPC73952
Intermediate Similarity	0.7105	NPC201700
Intermediate Similarity	0.7105	NPC63751
Intermediate Similarity	0.7097	NPC130570
Intermediate Similarity	0.709	NPC17751
Intermediate Similarity	0.709	NPC280864
Intermediate Similarity	0.7088	NPC471957
Intermediate Similarity	0.7081	NPC80597
Intermediate Similarity	0.7081	NPC70922
Intermediate Similarity	0.7081	NPC75540
Intermediate Similarity	0.7081	NPC212376
Intermediate Similarity	0.7081	NPC211572
Intermediate Similarity	0.7072	NPC159856
Intermediate Similarity	0.7069	NPC475450
Intermediate Similarity	0.7062	NPC151939
Intermediate Similarity	0.7059	NPC265576
Intermediate Similarity	0.7056	NPC108011
Intermediate Similarity	0.7056	NPC267811
Intermediate Similarity	0.7053	NPC49954
Intermediate Similarity	0.7053	NPC474561
Intermediate Similarity	0.7053	NPC160105
Intermediate Similarity	0.7037	NPC247987
Intermediate Similarity	0.7011	NPC475428
Intermediate Similarity	0.7011	NPC282398
Intermediate Similarity	0.7005	NPC19679
Intermediate Similarity	0.7005	NPC193740
Intermediate Similarity	0.7005	NPC167635
Remote Similarity	0.6995	NPC470111
Remote Similarity	0.699	NPC300688
Remote Similarity	0.6989	NPC34844
Remote Similarity	0.6973	NPC470823
Remote Similarity	0.6971	NPC179365
Remote Similarity	0.6968	NPC6436
Remote Similarity	0.6966	NPC150259
Remote Similarity	0.6954	NPC473587
Remote Similarity	0.6952	NPC469785
Remote Similarity	0.6952	NPC473362
Remote Similarity	0.6952	NPC166492
Remote Similarity	0.6946	NPC474180
Remote Similarity	0.6946	NPC188821
Remote Similarity	0.6937	NPC69843
Remote Similarity	0.6935	NPC141926
Remote Similarity	0.6932	NPC473930
Remote Similarity	0.6927	NPC229332
Remote Similarity	0.6916	NPC282247
Remote Similarity	0.6915	NPC321708
Remote Similarity	0.6915	NPC469762
Remote Similarity	0.6914	NPC22079
Remote Similarity	0.6911	NPC274229
Remote Similarity	0.691	NPC218268
Remote Similarity	0.6907	NPC314603
Remote Similarity	0.6902	NPC114209
Remote Similarity	0.69	NPC94752
Remote Similarity	0.6897	NPC473762
Remote Similarity	0.6895	NPC282231
Remote Similarity	0.6893	NPC474389
Remote Similarity	0.6891	NPC97343
Remote Similarity	0.6888	NPC284775
Remote Similarity	0.6884	NPC472294
Remote Similarity	0.6882	NPC216713
Remote Similarity	0.6879	NPC250361
Remote Similarity	0.6872	NPC329688
Remote Similarity	0.6872	NPC189812
Remote Similarity	0.6862	NPC476464
Remote Similarity	0.6859	NPC311276
Remote Similarity	0.6859	NPC194640
Remote Similarity	0.6857	NPC473376
Remote Similarity	0.6853	NPC213468
Remote Similarity	0.6851	NPC284635
Remote Similarity	0.6842	NPC279918
Remote Similarity	0.684	NPC314957
Remote Similarity	0.6834	NPC470205
Remote Similarity	0.6832	NPC213629
Remote Similarity	0.6825	NPC475288
Remote Similarity	0.6822	NPC54981
Remote Similarity	0.6814	NPC473342
Remote Similarity	0.6814	NPC304187
Remote Similarity	0.6814	NPC477166
Remote Similarity	0.6814	NPC477167
Remote Similarity	0.6813	NPC476454
Remote Similarity	0.6793	NPC86288
Remote Similarity	0.6793	NPC470440
Remote Similarity	0.6786	NPC280297
Remote Similarity	0.6784	NPC233936
Remote Similarity	0.678	NPC304203

Drug Structure

NPD2960 OpenBabel08211702562D 24 28 0 0 1 0 0 0 0 0999 V2000 2.4234 2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 0.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 0.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7661 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 0.0007 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5470 -0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 0.9023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7661 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 1.1405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 0.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -0.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 1.3529 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 7.2355 -0.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 14 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 19 1 0 0 0 0 10 21 2 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 9 1 1 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 6 1 6 0 0 0 17 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008462
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3064755
ChEBI
CAS Number

Drug Properties

Molecular Weight	307.18
ALogP	-0.8063
MLogP	2.89
XLogP	1.999
HDA	5
HBD	1
Rotatable Bonds	3
TPSA	49.74
RO5 Violation	0