NPASS drugs

Drug Information

Drug ID:	NPD2482
Drug Name:
Molecular Formula:	C17H19N5O2
Canonical SMILES:	COc1ccc(c(c1)Cc1cnc2c(c1C)c(=N)[nH]c(=N)[nH]2)OC
Standard InCHI:	InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
Standard InCHIKey:	VJXSSYDSOJBUAV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2482

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	425
0.1-0.2	2763
0.2-0.3	9875
0.3-0.4	3553
0.4-0.5	10987
0.5-0.6	2672
0.6-0.7	567
0.7-0.8	48
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
Intermediate Similarity	0.7579	NPC470474
Intermediate Similarity	0.75	NPC476465
Intermediate Similarity	0.7463	NPC31930
Intermediate Similarity	0.7459	NPC471178
Intermediate Similarity	0.7411	NPC195268
Intermediate Similarity	0.7411	NPC133140
Intermediate Similarity	0.7353	NPC36229
Intermediate Similarity	0.7353	NPC476581
Intermediate Similarity	0.7353	NPC16452
Intermediate Similarity	0.731	NPC76748
Intermediate Similarity	0.7286	NPC307963
Intermediate Similarity	0.7277	NPC4071
Intermediate Similarity	0.7277	NPC476578
Intermediate Similarity	0.7277	NPC476582
Intermediate Similarity	0.7277	NPC287437
Intermediate Similarity	0.7273	NPC92111
Intermediate Similarity	0.7259	NPC296527
Intermediate Similarity	0.7258	NPC124542
Intermediate Similarity	0.7258	NPC59779
Intermediate Similarity	0.7258	NPC471177
Intermediate Similarity	0.7214	NPC473053
Intermediate Similarity	0.7157	NPC176538
Intermediate Similarity	0.715	NPC323345
Intermediate Similarity	0.715	NPC470164
Intermediate Similarity	0.7109	NPC202605
Intermediate Similarity	0.7109	NPC202768
Intermediate Similarity	0.7109	NPC112206
Intermediate Similarity	0.7109	NPC296482
Intermediate Similarity	0.7109	NPC53069
Intermediate Similarity	0.7101	NPC285558
Intermediate Similarity	0.7101	NPC264166
Intermediate Similarity	0.7101	NPC274291
Intermediate Similarity	0.7101	NPC329708
Intermediate Similarity	0.7101	NPC165349
Intermediate Similarity	0.7101	NPC118832
Intermediate Similarity	0.7101	NPC47059
Intermediate Similarity	0.7097	NPC130570
Intermediate Similarity	0.7095	NPC290689
Intermediate Similarity	0.7094	NPC224928
Intermediate Similarity	0.7073	NPC329793
Intermediate Similarity	0.7073	NPC477019
Intermediate Similarity	0.7073	NPC315957
Intermediate Similarity	0.7062	NPC208284
Intermediate Similarity	0.7044	NPC251090
Intermediate Similarity	0.7033	NPC313189
Intermediate Similarity	0.703	NPC289786
Intermediate Similarity	0.7014	NPC167860
Intermediate Similarity	0.7014	NPC123976
Remote Similarity	0.6991	NPC308906
Remote Similarity	0.6984	NPC177404
Remote Similarity	0.6981	NPC242923
Remote Similarity	0.6971	NPC245816
Remote Similarity	0.6971	NPC476138
Remote Similarity	0.6961	NPC13880
Remote Similarity	0.6957	NPC232727
Remote Similarity	0.6948	NPC171409
Remote Similarity	0.6948	NPC96405
Remote Similarity	0.6948	NPC26679
Remote Similarity	0.6948	NPC251160
Remote Similarity	0.6947	NPC97367
Remote Similarity	0.6934	NPC11464
Remote Similarity	0.6916	NPC162530
Remote Similarity	0.6908	NPC234197
Remote Similarity	0.689	NPC475774
Remote Similarity	0.6887	NPC185782
Remote Similarity	0.6872	NPC135549
Remote Similarity	0.6869	NPC471603
Remote Similarity	0.6867	NPC56271
Remote Similarity	0.6864	NPC322482
Remote Similarity	0.6852	NPC170114
Remote Similarity	0.6849	NPC310118
Remote Similarity	0.684	NPC82548
Remote Similarity	0.6837	NPC266931
Remote Similarity	0.6835	NPC193267
Remote Similarity	0.6835	NPC213530
Remote Similarity	0.6834	NPC176127
Remote Similarity	0.6806	NPC235076
Remote Similarity	0.6806	NPC470549
Remote Similarity	0.6804	NPC476518
Remote Similarity	0.6802	NPC103687
Remote Similarity	0.6802	NPC132631
Remote Similarity	0.68	NPC469554
Remote Similarity	0.6798	NPC30540
Remote Similarity	0.6789	NPC100079
Remote Similarity	0.6789	NPC23614
Remote Similarity	0.6786	NPC312872
Remote Similarity	0.6784	NPC161887
Remote Similarity	0.6776	NPC188420
Remote Similarity	0.6776	NPC470020
Remote Similarity	0.6773	NPC17305
Remote Similarity	0.6771	NPC473057
Remote Similarity	0.6769	NPC121658
Remote Similarity	0.6769	NPC14651
Remote Similarity	0.6761	NPC475910
Remote Similarity	0.6759	NPC149471
Remote Similarity	0.6759	NPC236668
Remote Similarity	0.6759	NPC271215
Remote Similarity	0.6756	NPC160666
Remote Similarity	0.6755	NPC26872
Remote Similarity	0.6749	NPC472289
Remote Similarity	0.6746	NPC121772
Remote Similarity	0.6746	NPC19872
Remote Similarity	0.6746	NPC329747
Remote Similarity	0.6745	NPC472111
Remote Similarity	0.6741	NPC314954
Remote Similarity	0.6737	NPC26850
Remote Similarity	0.6732	NPC280964
Remote Similarity	0.6732	NPC141915
Remote Similarity	0.6732	NPC114335
Remote Similarity	0.6729	NPC174672
Remote Similarity	0.6728	NPC146976
Remote Similarity	0.6726	NPC101543
Remote Similarity	0.6715	NPC242209
Remote Similarity	0.6712	NPC473822
Remote Similarity	0.6701	NPC108469
Remote Similarity	0.6698	NPC471304
Remote Similarity	0.6697	NPC8022
Remote Similarity	0.6697	NPC470799
Remote Similarity	0.6696	NPC110151
Remote Similarity	0.6683	NPC314002
Remote Similarity	0.6683	NPC267928
Remote Similarity	0.6682	NPC477111
Remote Similarity	0.6682	NPC478074
Remote Similarity	0.6682	NPC476287
Remote Similarity	0.6682	NPC46451
Remote Similarity	0.6681	NPC201508
Remote Similarity	0.6667	NPC122463
Remote Similarity	0.6652	NPC174049
Remote Similarity	0.6651	NPC174758
Remote Similarity	0.665	NPC171171
Remote Similarity	0.665	NPC111624
Remote Similarity	0.665	NPC99666
Remote Similarity	0.6649	NPC471323
Remote Similarity	0.6638	NPC295228
Remote Similarity	0.6636	NPC316981
Remote Similarity	0.6635	NPC194967
Remote Similarity	0.6634	NPC84478
Remote Similarity	0.6634	NPC204717
Remote Similarity	0.6634	NPC284559
Remote Similarity	0.6623	NPC255800
Remote Similarity	0.6623	NPC96584
Remote Similarity	0.6622	NPC157931
Remote Similarity	0.662	NPC475070
Remote Similarity	0.6618	NPC329541
Remote Similarity	0.6617	NPC219963
Remote Similarity	0.6617	NPC266551
Remote Similarity	0.6602	NPC469390
Remote Similarity	0.6599	NPC85482
Remote Similarity	0.6598	NPC118511
Remote Similarity	0.6592	NPC118121
Remote Similarity	0.6592	NPC210434
Remote Similarity	0.6591	NPC473513
Remote Similarity	0.6584	NPC220765
Remote Similarity	0.658	NPC11408
Remote Similarity	0.6579	NPC49547
Remote Similarity	0.6578	NPC470018
Remote Similarity	0.6577	NPC472099
Remote Similarity	0.6573	NPC223427
Remote Similarity	0.6571	NPC127085
Remote Similarity	0.6567	NPC171393
Remote Similarity	0.6567	NPC295452
Remote Similarity	0.6567	NPC168486
Remote Similarity	0.6567	NPC222592
Remote Similarity	0.6561	NPC204446
Remote Similarity	0.6561	NPC173080
Remote Similarity	0.656	NPC472098
Remote Similarity	0.6558	NPC193238
Remote Similarity	0.6549	NPC74575
Remote Similarity	0.6549	NPC187145
Remote Similarity	0.6545	NPC152768
Remote Similarity	0.6545	NPC477110
Remote Similarity	0.6545	NPC148183
Remote Similarity	0.6544	NPC113369
Remote Similarity	0.6542	NPC289086
Remote Similarity	0.654	NPC51854
Remote Similarity	0.6535	NPC474798
Remote Similarity	0.6532	NPC17565
Remote Similarity	0.653	NPC469592
Remote Similarity	0.653	NPC471080
Remote Similarity	0.6526	NPC13397
Remote Similarity	0.6524	NPC77555
Remote Similarity	0.6524	NPC217554
Remote Similarity	0.6522	NPC208898
Remote Similarity	0.6517	NPC232340
Remote Similarity	0.6516	NPC12100
Remote Similarity	0.6512	NPC477113
Remote Similarity	0.6507	NPC131017
Remote Similarity	0.6504	NPC2497
Remote Similarity	0.65	NPC101165
Remote Similarity	0.6498	NPC9729
Remote Similarity	0.6498	NPC469589
Remote Similarity	0.6496	NPC39092
Remote Similarity	0.6495	NPC469440
Remote Similarity	0.6495	NPC162484
Remote Similarity	0.6493	NPC72211
Remote Similarity	0.6491	NPC24019
Remote Similarity	0.6488	NPC204385
Remote Similarity	0.6488	NPC61350
Remote Similarity	0.6486	NPC96321
Remote Similarity	0.6484	NPC94157

Drug Structure

NPD2482 OpenBabel08211702172D 28 30 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 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 0.0000 -1.0000 0.0000 C 0 0 0 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003511
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	54369
ChEBI
CAS Number

Drug Properties

Molecular Weight	325.15
ALogP	0.5598
MLogP	2.56
XLogP	3.445
HDA	5
HBD	4
Rotatable Bonds	7
TPSA	103.11
RO5 Violation	0