NPASS drugs

Drug Information

Drug ID:	NPD6589
Drug Name:	Ast-487
Molecular Formula:	C26H30F3N7O2
Canonical SMILES:	CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)N=C(Nc1ccc(cc1)Oc1ncnc(c1)NC)O
Standard InCHI:	InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
Standard InCHIKey:	ODPGGGTTYSGTGO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6589

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	487
0.1-0.2	4490
0.2-0.3	8433
0.3-0.4	10810
0.4-0.5	4094
0.5-0.6	2219
0.6-0.7	353
0.7-0.8	4
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	0.7553	NPC56271
Intermediate Similarity	0.7241	NPC160666
Intermediate Similarity	0.7056	NPC130570
Intermediate Similarity	0.7039	NPC187145
Remote Similarity	0.6987	NPC30540
Remote Similarity	0.6979	NPC115595
Remote Similarity	0.6919	NPC144114
Remote Similarity	0.6916	NPC254762
Remote Similarity	0.6883	NPC250178
Remote Similarity	0.6872	NPC242923
Remote Similarity	0.6842	NPC471603
Remote Similarity	0.684	NPC477891
Remote Similarity	0.6806	NPC472289
Remote Similarity	0.6802	NPC472067
Remote Similarity	0.6802	NPC315957
Remote Similarity	0.6802	NPC472031
Remote Similarity	0.6802	NPC472066
Remote Similarity	0.6798	NPC208284
Remote Similarity	0.6794	NPC208060
Remote Similarity	0.6779	NPC164664
Remote Similarity	0.6721	NPC472068
Remote Similarity	0.6709	NPC132631
Remote Similarity	0.6709	NPC103687
Remote Similarity	0.6681	NPC476581
Remote Similarity	0.6681	NPC36229
Remote Similarity	0.6681	NPC16452
Remote Similarity	0.6667	NPC476688
Remote Similarity	0.6667	NPC308906
Remote Similarity	0.6667	NPC193267
Remote Similarity	0.6667	NPC213530
Remote Similarity	0.6667	NPC105758
Remote Similarity	0.6667	NPC477111
Remote Similarity	0.6667	NPC476686
Remote Similarity	0.6653	NPC280272
Remote Similarity	0.6652	NPC472111
Remote Similarity	0.6651	NPC278874
Remote Similarity	0.6638	NPC201697
Remote Similarity	0.6623	NPC202605
Remote Similarity	0.6623	NPC112206
Remote Similarity	0.6623	NPC48353
Remote Similarity	0.6612	NPC471614
Remote Similarity	0.6609	NPC123976
Remote Similarity	0.6609	NPC290689
Remote Similarity	0.6609	NPC167860
Remote Similarity	0.6608	NPC47059
Remote Similarity	0.6608	NPC165349
Remote Similarity	0.6608	NPC118832
Remote Similarity	0.6608	NPC329708
Remote Similarity	0.6608	NPC264166
Remote Similarity	0.6608	NPC274291
Remote Similarity	0.6607	NPC476582
Remote Similarity	0.6607	NPC476578
Remote Similarity	0.6607	NPC4071
Remote Similarity	0.6606	NPC307963
Remote Similarity	0.6595	NPC162530
Remote Similarity	0.6594	NPC476465
Remote Similarity	0.6583	NPC314954
Remote Similarity	0.6579	NPC477113
Remote Similarity	0.6578	NPC329793
Remote Similarity	0.6569	NPC2497
Remote Similarity	0.6557	NPC295228
Remote Similarity	0.6549	NPC31930
Remote Similarity	0.6538	NPC177404
Remote Similarity	0.6538	NPC224632
Remote Similarity	0.6535	NPC285558
Remote Similarity	0.6533	NPC287437
Remote Similarity	0.6528	NPC161887
Remote Similarity	0.6525	NPC17565
Remote Similarity	0.6524	NPC478074
Remote Similarity	0.6522	NPC475910
Remote Similarity	0.6516	NPC92111
Remote Similarity	0.6509	NPC121658
Remote Similarity	0.6509	NPC14651
Remote Similarity	0.6505	NPC315257
Remote Similarity	0.6504	NPC176538
Remote Similarity	0.6504	NPC19872
Remote Similarity	0.6502	NPC280638
Remote Similarity	0.6498	NPC472099
Remote Similarity	0.6492	NPC39092
Remote Similarity	0.6486	NPC195268
Remote Similarity	0.6486	NPC133140
Remote Similarity	0.6481	NPC296482
Remote Similarity	0.6481	NPC202768
Remote Similarity	0.6481	NPC53069
Remote Similarity	0.6478	NPC193777
Remote Similarity	0.6476	NPC471178
Remote Similarity	0.6473	NPC473053
Remote Similarity	0.6473	NPC26850
Remote Similarity	0.6473	NPC157931
Remote Similarity	0.6471	NPC76748
Remote Similarity	0.6468	NPC477110
Remote Similarity	0.6466	NPC113369
Remote Similarity	0.6462	NPC476518
Remote Similarity	0.6459	NPC124542
Remote Similarity	0.6459	NPC471177
Remote Similarity	0.6459	NPC59779
Remote Similarity	0.6457	NPC289786
Remote Similarity	0.6453	NPC469592
Remote Similarity	0.6453	NPC471080
Remote Similarity	0.6441	NPC469727
Remote Similarity	0.6435	NPC470164
Remote Similarity	0.6435	NPC323345
Remote Similarity	0.6432	NPC121772
Remote Similarity	0.6432	NPC329747
Remote Similarity	0.6426	NPC295452
Remote Similarity	0.6426	NPC171393
Remote Similarity	0.6425	NPC230805
Remote Similarity	0.6425	NPC296527
Remote Similarity	0.642	NPC150447
Remote Similarity	0.6419	NPC162484
Remote Similarity	0.6419	NPC223427
Remote Similarity	0.6417	NPC322482
Remote Similarity	0.6417	NPC65277
Remote Similarity	0.6414	NPC173080
Remote Similarity	0.6408	NPC180504
Remote Similarity	0.6407	NPC313189
Remote Similarity	0.6404	NPC232727
Remote Similarity	0.64	NPC251090
Remote Similarity	0.64	NPC316756
Remote Similarity	0.6393	NPC201508
Remote Similarity	0.6391	NPC475070
Remote Similarity	0.6383	NPC266931
Remote Similarity	0.6382	NPC158055
Remote Similarity	0.6379	NPC471762
Remote Similarity	0.6379	NPC66777
Remote Similarity	0.6379	NPC252251
Remote Similarity	0.6379	NPC470931
Remote Similarity	0.6376	NPC475112
Remote Similarity	0.6376	NPC219963
Remote Similarity	0.6376	NPC291535
Remote Similarity	0.6376	NPC475085
Remote Similarity	0.6376	NPC266551
Remote Similarity	0.6375	NPC216612
Remote Similarity	0.6372	NPC267928
Remote Similarity	0.6367	NPC469554
Remote Similarity	0.6367	NPC101543
Remote Similarity	0.636	NPC249040
Remote Similarity	0.6359	NPC232340
Remote Similarity	0.6352	NPC209174
Remote Similarity	0.6352	NPC469589
Remote Similarity	0.6348	NPC469440
Remote Similarity	0.6345	NPC469594
Remote Similarity	0.6344	NPC72211
Remote Similarity	0.634	NPC96405
Remote Similarity	0.634	NPC171409
Remote Similarity	0.6337	NPC257851
Remote Similarity	0.6335	NPC477795
Remote Similarity	0.6335	NPC477805
Remote Similarity	0.6335	NPC477796
Remote Similarity	0.6335	NPC142385
Remote Similarity	0.6335	NPC477806
Remote Similarity	0.6333	NPC310118
Remote Similarity	0.6332	NPC267423
Remote Similarity	0.6329	NPC26872
Remote Similarity	0.6327	NPC477531
Remote Similarity	0.6327	NPC70259
Remote Similarity	0.6326	NPC111624
Remote Similarity	0.6325	NPC471304
Remote Similarity	0.6313	NPC283152
Remote Similarity	0.6306	NPC66083
Remote Similarity	0.6303	NPC473513
Remote Similarity	0.6303	NPC304926
Remote Similarity	0.6303	NPC476041
Remote Similarity	0.63	NPC208751
Remote Similarity	0.6298	NPC120070
Remote Similarity	0.6288	NPC11017
Remote Similarity	0.6288	NPC477019
Remote Similarity	0.6283	NPC205934
Remote Similarity	0.6283	NPC43787
Remote Similarity	0.6282	NPC476116
Remote Similarity	0.6276	NPC473822
Remote Similarity	0.6275	NPC96584
Remote Similarity	0.6275	NPC255800
Remote Similarity	0.6274	NPC97367
Remote Similarity	0.6271	NPC472098
Remote Similarity	0.6267	NPC280964
Remote Similarity	0.6267	NPC114335
Remote Similarity	0.6267	NPC324149
Remote Similarity	0.6267	NPC99666
Remote Similarity	0.6267	NPC288943
Remote Similarity	0.6267	NPC141915
Remote Similarity	0.6266	NPC135549
Remote Similarity	0.6261	NPC152768
Remote Similarity	0.6261	NPC170114
Remote Similarity	0.6261	NPC148183
Remote Similarity	0.6261	NPC470586
Remote Similarity	0.626	NPC21461
Remote Similarity	0.6256	NPC13880
Remote Similarity	0.625	NPC24802
Remote Similarity	0.625	NPC471593
Remote Similarity	0.6245	NPC253580
Remote Similarity	0.6239	NPC287208
Remote Similarity	0.6239	NPC18348
Remote Similarity	0.6239	NPC82548
Remote Similarity	0.6235	NPC49547
Remote Similarity	0.623	NPC72905
Remote Similarity	0.623	NPC227908
Remote Similarity	0.623	NPC478081
Remote Similarity	0.623	NPC214980
Remote Similarity	0.6228	NPC70956

Drug Structure

NPD6589 OpenBabel08211710072D 41 44 0 0 0 0 0 0 0 0999 V2000 12.1244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 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 2.5981 -3.5000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 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 -3.5000 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 6.0622 -4.5000 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 6.9282 -3.0000 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 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 F 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 4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 30 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 36 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 31 2 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 2 0 0 0 0 24 38 1 0 0 0 0 25 33 1 0 0 0 0 25 34 2 3 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 39 1 0 0 0 0 33 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	529.24
ALogP	0.9885
MLogP	3
XLogP	5.506
HDA	8
HBD	3
Rotatable Bonds	16
TPSA	98.14
RO5 Violation	1