NPASS drugs

Drug Information

Drug ID:	NPD6507
Drug Name:
Molecular Formula:	C26H26N6O
Canonical SMILES:	CCc1nc(CC)c2c(c1)N(Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)CC2
Standard InCHI:	InChI=1S/C26H26N6O/c1-3-19-15-24-22(23(4-2)27-19)13-14-25(33)32(24)16-17-9-11-18(12-10-17)20-7-5-6-8-21(20)26-28-30-31-29-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,28,29,30,31)
Standard InCHIKey:	BFVNEYDCFJNLGN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6507

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	468
0.1-0.2	3526
0.2-0.3	14484
0.3-0.4	8344
0.4-0.5	1770
0.5-0.6	1811
0.6-0.7	471
0.7-0.8	16
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	0.764	NPC194881
Intermediate Similarity	0.7446	NPC161861
Intermediate Similarity	0.733	NPC141612
Intermediate Similarity	0.733	NPC17273
Intermediate Similarity	0.733	NPC135601
Intermediate Similarity	0.7322	NPC56233
Intermediate Similarity	0.732	NPC471386
Intermediate Similarity	0.7308	NPC21174
Intermediate Similarity	0.7308	NPC271797
Intermediate Similarity	0.7225	NPC21429
Intermediate Similarity	0.7188	NPC133003
Intermediate Similarity	0.7098	NPC99939
Intermediate Similarity	0.7098	NPC308931
Intermediate Similarity	0.7083	NPC470205
Intermediate Similarity	0.7062	NPC470440
Intermediate Similarity	0.7041	NPC324091
Remote Similarity	0.6974	NPC478077
Remote Similarity	0.6963	NPC237188
Remote Similarity	0.6927	NPC248462
Remote Similarity	0.6859	NPC471579
Remote Similarity	0.6857	NPC65408
Remote Similarity	0.6845	NPC478182
Remote Similarity	0.6833	NPC478186
Remote Similarity	0.6831	NPC200743
Remote Similarity	0.6828	NPC229173
Remote Similarity	0.6821	NPC143533
Remote Similarity	0.6804	NPC15840
Remote Similarity	0.6804	NPC91179
Remote Similarity	0.68	NPC272458
Remote Similarity	0.6793	NPC476219
Remote Similarity	0.6788	NPC157583
Remote Similarity	0.6786	NPC467063
Remote Similarity	0.6786	NPC258480
Remote Similarity	0.6779	NPC477065
Remote Similarity	0.6778	NPC86288
Remote Similarity	0.676	NPC20144
Remote Similarity	0.6755	NPC478184
Remote Similarity	0.6751	NPC472107
Remote Similarity	0.6751	NPC79062
Remote Similarity	0.6742	NPC238499
Remote Similarity	0.6721	NPC33421
Remote Similarity	0.6721	NPC40070
Remote Similarity	0.6717	NPC66210
Remote Similarity	0.6715	NPC317701
Remote Similarity	0.6703	NPC21605
Remote Similarity	0.6701	NPC14325
Remote Similarity	0.6701	NPC28848
Remote Similarity	0.6701	NPC472119
Remote Similarity	0.67	NPC472112
Remote Similarity	0.6685	NPC470233
Remote Similarity	0.6685	NPC88097
Remote Similarity	0.6685	NPC104483
Remote Similarity	0.6684	NPC221786
Remote Similarity	0.6684	NPC293487
Remote Similarity	0.6684	NPC474880
Remote Similarity	0.6684	NPC475990
Remote Similarity	0.6667	NPC476460
Remote Similarity	0.6667	NPC11126
Remote Similarity	0.665	NPC102338
Remote Similarity	0.665	NPC175474
Remote Similarity	0.665	NPC196251
Remote Similarity	0.665	NPC111602
Remote Similarity	0.665	NPC63199
Remote Similarity	0.6649	NPC44773
Remote Similarity	0.6649	NPC138842
Remote Similarity	0.6649	NPC215584
Remote Similarity	0.6649	NPC281094
Remote Similarity	0.6648	NPC59084
Remote Similarity	0.6634	NPC472113
Remote Similarity	0.6634	NPC34837
Remote Similarity	0.6632	NPC252572
Remote Similarity	0.6631	NPC477887
Remote Similarity	0.6618	NPC128244
Remote Similarity	0.6616	NPC228835
Remote Similarity	0.6616	NPC477003
Remote Similarity	0.6615	NPC234987
Remote Similarity	0.6615	NPC474897
Remote Similarity	0.6611	NPC473868
Remote Similarity	0.6611	NPC63157
Remote Similarity	0.6602	NPC268744
Remote Similarity	0.6602	NPC220797
Remote Similarity	0.6602	NPC474318
Remote Similarity	0.6602	NPC153123
Remote Similarity	0.6602	NPC201266
Remote Similarity	0.6602	NPC475914
Remote Similarity	0.66	NPC472323
Remote Similarity	0.6598	NPC317054
Remote Similarity	0.6597	NPC478183
Remote Similarity	0.6596	NPC6436
Remote Similarity	0.6573	NPC314102
Remote Similarity	0.6573	NPC251722
Remote Similarity	0.657	NPC49196
Remote Similarity	0.657	NPC81654
Remote Similarity	0.657	NPC269203
Remote Similarity	0.657	NPC313985
Remote Similarity	0.657	NPC77241
Remote Similarity	0.657	NPC249150
Remote Similarity	0.657	NPC13456
Remote Similarity	0.657	NPC166209
Remote Similarity	0.657	NPC79129
Remote Similarity	0.657	NPC195461
Remote Similarity	0.6567	NPC473666
Remote Similarity	0.6567	NPC103119
Remote Similarity	0.6567	NPC255909
Remote Similarity	0.6564	NPC151635
Remote Similarity	0.6561	NPC81229
Remote Similarity	0.6561	NPC255229
Remote Similarity	0.6556	NPC2949
Remote Similarity	0.6556	NPC284635
Remote Similarity	0.6554	NPC198988
Remote Similarity	0.6553	NPC50503
Remote Similarity	0.6552	NPC216550
Remote Similarity	0.655	NPC94752
Remote Similarity	0.6548	NPC88110
Remote Similarity	0.6545	NPC195507
Remote Similarity	0.6545	NPC2165
Remote Similarity	0.6537	NPC245916
Remote Similarity	0.6535	NPC329858
Remote Similarity	0.6531	NPC64436
Remote Similarity	0.6528	NPC91895
Remote Similarity	0.6528	NPC470731
Remote Similarity	0.6526	NPC478185
Remote Similarity	0.6524	NPC476297
Remote Similarity	0.6515	NPC113626
Remote Similarity	0.651	NPC114637
Remote Similarity	0.6508	NPC56765
Remote Similarity	0.6508	NPC80681
Remote Similarity	0.6505	NPC167710
Remote Similarity	0.6502	NPC117244
Remote Similarity	0.6502	NPC473763
Remote Similarity	0.65	NPC312092
Remote Similarity	0.6495	NPC201634
Remote Similarity	0.6493	NPC471191
Remote Similarity	0.6492	NPC265100
Remote Similarity	0.6489	NPC51054
Remote Similarity	0.6488	NPC57994
Remote Similarity	0.6488	NPC289299
Remote Similarity	0.6482	NPC159125
Remote Similarity	0.648	NPC280852
Remote Similarity	0.6477	NPC70949
Remote Similarity	0.6473	NPC52557
Remote Similarity	0.6468	NPC311858
Remote Similarity	0.6465	NPC6865
Remote Similarity	0.6465	NPC153980
Remote Similarity	0.6465	NPC469896
Remote Similarity	0.6464	NPC115611
Remote Similarity	0.6458	NPC71132
Remote Similarity	0.6456	NPC79356
Remote Similarity	0.6456	NPC472116
Remote Similarity	0.6456	NPC102592
Remote Similarity	0.6455	NPC76982
Remote Similarity	0.6455	NPC316910
Remote Similarity	0.6453	NPC314333
Remote Similarity	0.645	NPC470003
Remote Similarity	0.6443	NPC471943
Remote Similarity	0.6443	NPC32534
Remote Similarity	0.6439	NPC304203
Remote Similarity	0.6436	NPC17059
Remote Similarity	0.6429	NPC469529
Remote Similarity	0.6429	NPC277157
Remote Similarity	0.6429	NPC162730
Remote Similarity	0.6425	NPC325252
Remote Similarity	0.6425	NPC327095
Remote Similarity	0.6425	NPC312942
Remote Similarity	0.6422	NPC472097
Remote Similarity	0.6419	NPC72956
Remote Similarity	0.6414	NPC219336
Remote Similarity	0.6413	NPC204141
Remote Similarity	0.6411	NPC254240
Remote Similarity	0.6411	NPC294909
Remote Similarity	0.6411	NPC312870
Remote Similarity	0.6411	NPC199851
Remote Similarity	0.6411	NPC128265
Remote Similarity	0.6406	NPC317105
Remote Similarity	0.6404	NPC321708
Remote Similarity	0.6396	NPC40455
Remote Similarity	0.6396	NPC476817
Remote Similarity	0.6391	NPC54102
Remote Similarity	0.6391	NPC162689
Remote Similarity	0.6385	NPC243850
Remote Similarity	0.6384	NPC475450
Remote Similarity	0.6383	NPC200214
Remote Similarity	0.6383	NPC325903
Remote Similarity	0.6378	NPC472123
Remote Similarity	0.6369	NPC471123
Remote Similarity	0.6368	NPC472294
Remote Similarity	0.6368	NPC19170
Remote Similarity	0.6364	NPC217372
Remote Similarity	0.6364	NPC53947
Remote Similarity	0.6364	NPC183662
Remote Similarity	0.6364	NPC15573
Remote Similarity	0.6364	NPC192674
Remote Similarity	0.6359	NPC116961
Remote Similarity	0.6359	NPC65080
Remote Similarity	0.6358	NPC122718
Remote Similarity	0.6351	NPC474116
Remote Similarity	0.6351	NPC253987
Remote Similarity	0.635	NPC191415
Remote Similarity	0.6348	NPC473930
Remote Similarity	0.6346	NPC134657

Drug Structure

NPD6507 OpenBabel08211710072D 34 38 0 0 0 0 0 0 0 0999 V2000 -2.9641 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -4.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 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 -4.6962 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -0.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 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 19 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 20 1 0 0 0 0 19 27 2 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 25 33 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002819
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4673492
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.22
ALogP	-1.4198
MLogP	3.55
XLogP	7.412
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	87.66
RO5 Violation	1