NPASS drugs

Drug Information

Drug ID:	NPD7456
Drug Name:	R428
Molecular Formula:	C30H34N8
Canonical SMILES:	N=c1nc([nH]n1c1nnc2c(c1)CCCc1c2cccc1)Nc1ccc2c(c1)CCC(CC2)N1CCCC1
Standard InCHI:	InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)
Standard InCHIKey:	KXMZDGSRSGHMMK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7456

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	912
0.1-0.2	9712
0.2-0.3	14159
0.3-0.4	2944
0.4-0.5	2081
0.5-0.6	946
0.6-0.7	135
0.7-0.8	1
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	0.7011	NPC204141
Remote Similarity	0.6949	NPC33421
Remote Similarity	0.6721	NPC56765
Remote Similarity	0.6649	NPC470203
Remote Similarity	0.6648	NPC476297
Remote Similarity	0.6648	NPC63157
Remote Similarity	0.6648	NPC21605
Remote Similarity	0.6648	NPC476219
Remote Similarity	0.6648	NPC473868
Remote Similarity	0.663	NPC475990
Remote Similarity	0.663	NPC221786
Remote Similarity	0.663	NPC474880
Remote Similarity	0.6629	NPC88097
Remote Similarity	0.6595	NPC470204
Remote Similarity	0.6595	NPC44773
Remote Similarity	0.6595	NPC229173
Remote Similarity	0.6595	NPC215584
Remote Similarity	0.6541	NPC206819
Remote Similarity	0.6541	NPC318065
Remote Similarity	0.6524	NPC247987
Remote Similarity	0.6514	NPC125746
Remote Similarity	0.6497	NPC2949
Remote Similarity	0.6497	NPC59084
Remote Similarity	0.6494	NPC198988
Remote Similarity	0.6464	NPC114209
Remote Similarity	0.6458	NPC317054
Remote Similarity	0.6458	NPC471579
Remote Similarity	0.6457	NPC325252
Remote Similarity	0.6452	NPC300238
Remote Similarity	0.6441	NPC312092
Remote Similarity	0.6436	NPC90723
Remote Similarity	0.642	NPC251722
Remote Similarity	0.642	NPC314102
Remote Similarity	0.6417	NPC122141
Remote Similarity	0.6409	NPC143872
Remote Similarity	0.6387	NPC474897
Remote Similarity	0.6384	NPC169433
Remote Similarity	0.6374	NPC477134
Remote Similarity	0.6368	NPC49217
Remote Similarity	0.6364	NPC6436
Remote Similarity	0.6364	NPC41257
Remote Similarity	0.6359	NPC470233
Remote Similarity	0.6358	NPC282398
Remote Similarity	0.6322	NPC475450
Remote Similarity	0.6322	NPC179365
Remote Similarity	0.6316	NPC250361
Remote Similarity	0.631	NPC286427
Remote Similarity	0.6302	NPC194411
Remote Similarity	0.6296	NPC225018
Remote Similarity	0.6286	NPC473930
Remote Similarity	0.6271	NPC218268
Remote Similarity	0.6264	NPC22079
Remote Similarity	0.6257	NPC51054
Remote Similarity	0.6243	NPC20144
Remote Similarity	0.6243	NPC473762
Remote Similarity	0.6237	NPC325903
Remote Similarity	0.6231	NPC472294
Remote Similarity	0.623	NPC288838
Remote Similarity	0.623	NPC2165
Remote Similarity	0.623	NPC195507
Remote Similarity	0.6222	NPC469761
Remote Similarity	0.6222	NPC469784
Remote Similarity	0.6222	NPC115611
Remote Similarity	0.6222	NPC469767
Remote Similarity	0.6222	NPC469768
Remote Similarity	0.6222	NPC469779
Remote Similarity	0.6222	NPC469780
Remote Similarity	0.6222	NPC469783
Remote Similarity	0.6216	NPC206592
Remote Similarity	0.6216	NPC40070
Remote Similarity	0.6216	NPC53947
Remote Similarity	0.6212	NPC307191
Remote Similarity	0.6207	NPC473587
Remote Similarity	0.6205	NPC37423
Remote Similarity	0.6205	NPC275305
Remote Similarity	0.6199	NPC122718
Remote Similarity	0.6196	NPC109787
Remote Similarity	0.6188	NPC469766
Remote Similarity	0.6182	NPC288232
Remote Similarity	0.6181	NPC19679
Remote Similarity	0.6175	NPC470440
Remote Similarity	0.6173	NPC280852
Remote Similarity	0.6171	NPC475428
Remote Similarity	0.617	NPC184476
Remote Similarity	0.6168	NPC264580
Remote Similarity	0.6167	NPC104483
Remote Similarity	0.6167	NPC73767
Remote Similarity	0.6154	NPC475915
Remote Similarity	0.615	NPC108011
Remote Similarity	0.615	NPC21429
Remote Similarity	0.6142	NPC68354
Remote Similarity	0.6141	NPC63545
Remote Similarity	0.6138	NPC216643
Remote Similarity	0.6134	NPC280548
Remote Similarity	0.6133	NPC284635
Remote Similarity	0.6131	NPC162689
Remote Similarity	0.6131	NPC54102
Remote Similarity	0.6122	NPC189812
Remote Similarity	0.6122	NPC329688
Remote Similarity	0.6111	NPC215795
Remote Similarity	0.6111	NPC176199
Remote Similarity	0.6108	NPC179787
Remote Similarity	0.6108	NPC469811
Remote Similarity	0.6108	NPC201380
Remote Similarity	0.61	NPC470205
Remote Similarity	0.6094	NPC472587
Remote Similarity	0.6094	NPC21174
Remote Similarity	0.6094	NPC317105
Remote Similarity	0.6094	NPC271797
Remote Similarity	0.6089	NPC96102
Remote Similarity	0.6084	NPC317031
Remote Similarity	0.608	NPC16659
Remote Similarity	0.6077	NPC110126
Remote Similarity	0.6075	NPC321911
Remote Similarity	0.6064	NPC232798
Remote Similarity	0.6061	NPC314141
Remote Similarity	0.6056	NPC84911
Remote Similarity	0.6056	NPC105127
Remote Similarity	0.6045	NPC101165
Remote Similarity	0.6032	NPC38736
Remote Similarity	0.603	NPC265710
Remote Similarity	0.6021	NPC135141
Remote Similarity	0.6021	NPC92796
Remote Similarity	0.602	NPC201634
Remote Similarity	0.6019	NPC469308
Remote Similarity	0.6012	NPC192209
Remote Similarity	0.6012	NPC313449
Remote Similarity	0.601	NPC162799
Remote Similarity	0.601	NPC141612
Remote Similarity	0.601	NPC17273
Remote Similarity	0.601	NPC135601
Remote Similarity	0.6	NPC29886
Remote Similarity	0.6	NPC261195
Remote Similarity	0.6	NPC95783
Remote Similarity	0.6	NPC469735
Remote Similarity	0.6	NPC317430
Remote Similarity	0.599	NPC161861
Remote Similarity	0.5989	NPC37548
Remote Similarity	0.5988	NPC41174
Remote Similarity	0.5988	NPC434
Remote Similarity	0.598	NPC473380
Remote Similarity	0.598	NPC240088
Remote Similarity	0.5979	NPC17751
Remote Similarity	0.5979	NPC280864
Remote Similarity	0.5976	NPC81561
Remote Similarity	0.5969	NPC477887
Remote Similarity	0.5968	NPC469740
Remote Similarity	0.5967	NPC150259
Remote Similarity	0.5965	NPC215519
Remote Similarity	0.5964	NPC187036
Remote Similarity	0.5957	NPC24678
Remote Similarity	0.5957	NPC105818
Remote Similarity	0.5956	NPC279081
Remote Similarity	0.5951	NPC302790
Remote Similarity	0.5947	NPC120070
Remote Similarity	0.5943	NPC75999
Remote Similarity	0.5943	NPC145754
Remote Similarity	0.5918	NPC63751
Remote Similarity	0.5917	NPC476566
Remote Similarity	0.5917	NPC148140
Remote Similarity	0.5914	NPC314372
Remote Similarity	0.5914	NPC86288
Remote Similarity	0.5909	NPC472123
Remote Similarity	0.5904	NPC2272
Remote Similarity	0.5904	NPC124005
Remote Similarity	0.59	NPC59269
Remote Similarity	0.5895	NPC259644
Remote Similarity	0.5895	NPC25008
Remote Similarity	0.5895	NPC73952
Remote Similarity	0.5895	NPC469760
Remote Similarity	0.5895	NPC469765
Remote Similarity	0.5895	NPC469786
Remote Similarity	0.5895	NPC469763
Remote Similarity	0.5892	NPC190296
Remote Similarity	0.5888	NPC97343
Remote Similarity	0.5886	NPC252794
Remote Similarity	0.5885	NPC236711
Remote Similarity	0.5885	NPC316910
Remote Similarity	0.5876	NPC9856
Remote Similarity	0.5876	NPC16667
Remote Similarity	0.587	NPC230002
Remote Similarity	0.5868	NPC296163
Remote Similarity	0.5866	NPC82295
Remote Similarity	0.5864	NPC212376
Remote Similarity	0.5864	NPC70922
Remote Similarity	0.5864	NPC470507
Remote Similarity	0.5864	NPC75540
Remote Similarity	0.5864	NPC80597
Remote Similarity	0.5864	NPC211572
Remote Similarity	0.586	NPC242556
Remote Similarity	0.5852	NPC478079
Remote Similarity	0.5851	NPC470111
Remote Similarity	0.5833	NPC285469
Remote Similarity	0.5833	NPC469785
Remote Similarity	0.5829	NPC477611
Remote Similarity	0.5829	NPC27740
Remote Similarity	0.5829	NPC469525
Remote Similarity	0.5829	NPC159856
Remote Similarity	0.5825	NPC255229
Remote Similarity	0.5825	NPC81229

Drug Structure

NPD7456 OpenBabel08211712022D 41 47 0 0 1 0 0 0 0 0999 V2000 5.9449 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 -0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7763 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7763 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8035 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8035 0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8252 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8252 0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2374 -0.1636 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9826 0.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2374 -0.1636 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 -0.6810 -2.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 1.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 23 1 0 0 0 0 9 26 2 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 24 2 0 0 0 0 14 25 1 0 0 0 0 15 25 1 0 0 0 0 16 37 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 23 28 1 0 0 0 0 24 32 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 28 35 2 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 29 38 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 34 35 1 0 0 0 0 36 38 1 0 0 0 0 36 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	506.29
ALogP	-2.2783
MLogP	3.88
XLogP	7.822
HDA	8
HBD	3
Rotatable Bonds	4
TPSA	92.53
RO5 Violation	1