NPASS drugs

Drug Information

Drug ID:	NPD6307
Drug Name:
Molecular Formula:	C25H30N6O3
Canonical SMILES:	CN=C(c1cccc(c1)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C)O
Standard InCHI:	InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1
Standard InCHIKey:	JUSFANSTBFGBAF-IRXDYDNUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6307

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	355
0.1-0.2	2469
0.2-0.3	10225
0.3-0.4	12690
0.4-0.5	2651
0.5-0.6	1951
0.6-0.7	520
0.7-0.8	29
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	0.7526	NPC208060
Intermediate Similarity	0.75	NPC2497
Intermediate Similarity	0.7474	NPC105758
Intermediate Similarity	0.7474	NPC476688
Intermediate Similarity	0.7474	NPC477891
Intermediate Similarity	0.7474	NPC476686
Intermediate Similarity	0.746	NPC278874
Intermediate Similarity	0.7424	NPC472289
Intermediate Similarity	0.7385	NPC144114
Intermediate Similarity	0.7268	NPC203754
Intermediate Similarity	0.7268	NPC150048
Intermediate Similarity	0.7249	NPC224632
Intermediate Similarity	0.7157	NPC472105
Intermediate Similarity	0.7157	NPC187827
Intermediate Similarity	0.715	NPC164664
Intermediate Similarity	0.7143	NPC84508
Intermediate Similarity	0.7143	NPC211997
Intermediate Similarity	0.7113	NPC158129
Intermediate Similarity	0.7104	NPC132631
Intermediate Similarity	0.7104	NPC103687
Intermediate Similarity	0.7092	NPC134586
Intermediate Similarity	0.7091	NPC130570
Intermediate Similarity	0.7054	NPC21461
Intermediate Similarity	0.703	NPC254762
Intermediate Similarity	0.702	NPC133261
Intermediate Similarity	0.7016	NPC81229
Intermediate Similarity	0.7016	NPC255229
Intermediate Similarity	0.7005	NPC472122
Intermediate Similarity	0.7005	NPC24594
Remote Similarity	0.6996	NPC107160
Remote Similarity	0.6995	NPC230805
Remote Similarity	0.6944	NPC471603
Remote Similarity	0.6909	NPC250178
Remote Similarity	0.6904	NPC472123
Remote Similarity	0.6903	NPC160666
Remote Similarity	0.6901	NPC317373
Remote Similarity	0.6884	NPC326575
Remote Similarity	0.6878	NPC469501
Remote Similarity	0.6878	NPC469470
Remote Similarity	0.6858	NPC116622
Remote Similarity	0.6854	NPC327592
Remote Similarity	0.684	NPC328596
Remote Similarity	0.684	NPC328318
Remote Similarity	0.6837	NPC317430
Remote Similarity	0.6832	NPC472110
Remote Similarity	0.6832	NPC472109
Remote Similarity	0.6832	NPC472104
Remote Similarity	0.6832	NPC139291
Remote Similarity	0.6832	NPC472108
Remote Similarity	0.6825	NPC249040
Remote Similarity	0.6784	NPC317054
Remote Similarity	0.6762	NPC208751
Remote Similarity	0.6758	NPC317752
Remote Similarity	0.675	NPC56618
Remote Similarity	0.6749	NPC143533
Remote Similarity	0.6723	NPC56271
Remote Similarity	0.6716	NPC284559
Remote Similarity	0.6712	NPC318299
Remote Similarity	0.6699	NPC473178
Remote Similarity	0.6698	NPC47059
Remote Similarity	0.6698	NPC165349
Remote Similarity	0.6698	NPC118832
Remote Similarity	0.6698	NPC264166
Remote Similarity	0.6698	NPC274291
Remote Similarity	0.6698	NPC329708
Remote Similarity	0.6684	NPC97367
Remote Similarity	0.6683	NPC232340
Remote Similarity	0.6681	NPC472067
Remote Similarity	0.6681	NPC472031
Remote Similarity	0.6681	NPC472066
Remote Similarity	0.6667	NPC289299
Remote Similarity	0.6667	NPC57994
Remote Similarity	0.6667	NPC472111
Remote Similarity	0.6667	NPC133306
Remote Similarity	0.665	NPC478077
Remote Similarity	0.665	NPC471294
Remote Similarity	0.665	NPC471178
Remote Similarity	0.665	NPC478032
Remote Similarity	0.6622	NPC183407
Remote Similarity	0.6621	NPC475422
Remote Similarity	0.6617	NPC329688
Remote Similarity	0.6617	NPC189812
Remote Similarity	0.6608	NPC98371
Remote Similarity	0.6608	NPC313884
Remote Similarity	0.6606	NPC477111
Remote Similarity	0.6601	NPC472443
Remote Similarity	0.6598	NPC141353
Remote Similarity	0.6593	NPC162748
Remote Similarity	0.6585	NPC472444
Remote Similarity	0.6575	NPC469589
Remote Similarity	0.6569	NPC15840
Remote Similarity	0.6567	NPC34508
Remote Similarity	0.6552	NPC283152
Remote Similarity	0.655	NPC470126
Remote Similarity	0.655	NPC476492
Remote Similarity	0.6548	NPC124542
Remote Similarity	0.6548	NPC59779
Remote Similarity	0.6548	NPC471177
Remote Similarity	0.6547	NPC477110
Remote Similarity	0.6543	NPC60553
Remote Similarity	0.654	NPC329541
Remote Similarity	0.6538	NPC473177
Remote Similarity	0.6537	NPC314394
Remote Similarity	0.653	NPC475910
Remote Similarity	0.653	NPC87755
Remote Similarity	0.6527	NPC472068
Remote Similarity	0.6522	NPC79062
Remote Similarity	0.6522	NPC473189
Remote Similarity	0.6522	NPC472107
Remote Similarity	0.6522	NPC253580
Remote Similarity	0.6515	NPC469541
Remote Similarity	0.6514	NPC474145
Remote Similarity	0.6514	NPC475841
Remote Similarity	0.6505	NPC19679
Remote Similarity	0.6502	NPC237740
Remote Similarity	0.6498	NPC295452
Remote Similarity	0.6498	NPC171393
Remote Similarity	0.6485	NPC259545
Remote Similarity	0.6484	NPC243850
Remote Similarity	0.6473	NPC285923
Remote Similarity	0.6465	NPC16667
Remote Similarity	0.6462	NPC207726
Remote Similarity	0.6457	NPC282247
Remote Similarity	0.6457	NPC469592
Remote Similarity	0.6457	NPC471080
Remote Similarity	0.6453	NPC158055
Remote Similarity	0.6449	NPC232130
Remote Similarity	0.6444	NPC476041
Remote Similarity	0.6444	NPC304926
Remote Similarity	0.6443	NPC153769
Remote Similarity	0.6442	NPC62510
Remote Similarity	0.6441	NPC30540
Remote Similarity	0.6439	NPC270009
Remote Similarity	0.6438	NPC477113
Remote Similarity	0.6432	NPC133366
Remote Similarity	0.6429	NPC285469
Remote Similarity	0.6429	NPC175474
Remote Similarity	0.6425	NPC48938
Remote Similarity	0.6425	NPC476116
Remote Similarity	0.6419	NPC52557
Remote Similarity	0.6419	NPC212213
Remote Similarity	0.6419	NPC265576
Remote Similarity	0.6418	NPC44161
Remote Similarity	0.6411	NPC474707
Remote Similarity	0.6411	NPC66210
Remote Similarity	0.6409	NPC166492
Remote Similarity	0.6409	NPC473362
Remote Similarity	0.6406	NPC161292
Remote Similarity	0.6404	NPC471506
Remote Similarity	0.6402	NPC245916
Remote Similarity	0.6402	NPC472116
Remote Similarity	0.64	NPC470508
Remote Similarity	0.6396	NPC126066
Remote Similarity	0.6396	NPC129721
Remote Similarity	0.6394	NPC472294
Remote Similarity	0.6394	NPC258480
Remote Similarity	0.6394	NPC472119
Remote Similarity	0.639	NPC293472
Remote Similarity	0.6389	NPC32200
Remote Similarity	0.6386	NPC126481
Remote Similarity	0.6385	NPC474177
Remote Similarity	0.6382	NPC315214
Remote Similarity	0.6382	NPC47298
Remote Similarity	0.6382	NPC177404
Remote Similarity	0.6381	NPC204565
Remote Similarity	0.6381	NPC472323
Remote Similarity	0.638	NPC314957
Remote Similarity	0.6379	NPC33949
Remote Similarity	0.6379	NPC314954
Remote Similarity	0.6378	NPC476219
Remote Similarity	0.6377	NPC233936
Remote Similarity	0.6377	NPC192270
Remote Similarity	0.6376	NPC280272
Remote Similarity	0.6373	NPC472586
Remote Similarity	0.6368	NPC242923
Remote Similarity	0.6368	NPC472097
Remote Similarity	0.6368	NPC98187
Remote Similarity	0.6364	NPC67056
Remote Similarity	0.6364	NPC15102
Remote Similarity	0.636	NPC39092
Remote Similarity	0.636	NPC132642
Remote Similarity	0.6359	NPC329793
Remote Similarity	0.6351	NPC46413
Remote Similarity	0.6351	NPC65215
Remote Similarity	0.6351	NPC173028
Remote Similarity	0.635	NPC159319
Remote Similarity	0.635	NPC469813
Remote Similarity	0.635	NPC476446
Remote Similarity	0.635	NPC78375
Remote Similarity	0.635	NPC32028
Remote Similarity	0.6345	NPC477861
Remote Similarity	0.6344	NPC469594
Remote Similarity	0.6341	NPC84347
Remote Similarity	0.6341	NPC288943
Remote Similarity	0.6341	NPC121903
Remote Similarity	0.634	NPC187951
Remote Similarity	0.634	NPC288445
Remote Similarity	0.6321	NPC95783
Remote Similarity	0.632	NPC125597
Remote Similarity	0.6318	NPC475070

Drug Structure

NPD6307 OpenBabel08211709092D 35 39 0 0 1 0 0 0 0 0999 V2000 -2.5981 -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 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 -3.4641 -0.0000 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 2.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 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 -6.0622 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 -3.4641 1.0000 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 -6.9282 1.0000 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 -7.7942 1.5000 0.0000 N 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 0.0000 -0.0000 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 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 18 1 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 1 1 6 0 0 0 16 30 1 0 0 0 0 17 2 1 6 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 27 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 3 0 0 0 24 32 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002158
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25262792
ChEBI
CAS Number

Drug Properties

Molecular Weight	462.24
ALogP	-0.526
MLogP	3.22
XLogP	3.474
HDA	9
HBD	1
Rotatable Bonds	8
TPSA	96.2
RO5 Violation	0