NPASS drugs

Drug Information

Drug ID:	NPD5287
Drug Name:	ZM-224832
Molecular Formula:	C22H31BrClN7O2
Canonical SMILES:	CN(CCN=C(c1nc(Cl)c(nc1N)N)O)CCNCc1c(O)c(Br)cc2c1CCC2(C)C
Standard InCHI:	InChI=1S/C22H31BrClN7O2/c1-22(2)5-4-12-13(17(32)15(23)10-14(12)22)11-27-6-8-31(3)9-7-28-21(33)16-19(25)30-20(26)18(24)29-16/h10,27,32H,4-9,11H2,1-3H3,(H,28,33)(H4,25,26,30)
Standard InCHIKey:	MHIZNYQKJOLUQY-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5287

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	474
0.1-0.2	2744
0.2-0.3	9981
0.3-0.4	10795
0.4-0.5	5182
0.5-0.6	1617
0.6-0.7	97
0.7-0.8	0
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
Remote Similarity	0.6753	NPC470502
Remote Similarity	0.6724	NPC470501
Remote Similarity	0.6695	NPC470503
Remote Similarity	0.6624	NPC115595
Remote Similarity	0.6578	NPC476121
Remote Similarity	0.6483	NPC167908
Remote Similarity	0.6463	NPC113369
Remote Similarity	0.6446	NPC223223
Remote Similarity	0.6432	NPC476124
Remote Similarity	0.636	NPC60006
Remote Similarity	0.636	NPC2497
Remote Similarity	0.634	NPC477609
Remote Similarity	0.6321	NPC247980
Remote Similarity	0.6318	NPC3715
Remote Similarity	0.6318	NPC245348
Remote Similarity	0.6316	NPC470505
Remote Similarity	0.6314	NPC250178
Remote Similarity	0.6311	NPC33064
Remote Similarity	0.6305	NPC470504
Remote Similarity	0.6277	NPC80596
Remote Similarity	0.6266	NPC128084
Remote Similarity	0.6245	NPC255110
Remote Similarity	0.6245	NPC470500
Remote Similarity	0.6204	NPC94174
Remote Similarity	0.6188	NPC324149
Remote Similarity	0.6186	NPC142901
Remote Similarity	0.618	NPC5145
Remote Similarity	0.6179	NPC245055
Remote Similarity	0.6178	NPC222018
Remote Similarity	0.617	NPC477610
Remote Similarity	0.6167	NPC476167
Remote Similarity	0.6163	NPC200553
Remote Similarity	0.6157	NPC214142
Remote Similarity	0.615	NPC153042
Remote Similarity	0.6145	NPC37152
Remote Similarity	0.614	NPC249040
Remote Similarity	0.6132	NPC124920
Remote Similarity	0.6132	NPC34580
Remote Similarity	0.6132	NPC118559
Remote Similarity	0.6132	NPC304307
Remote Similarity	0.6132	NPC261251
Remote Similarity	0.6128	NPC471603
Remote Similarity	0.6123	NPC192315
Remote Similarity	0.6118	NPC183407
Remote Similarity	0.6114	NPC98685
Remote Similarity	0.6113	NPC174489
Remote Similarity	0.6111	NPC225857
Remote Similarity	0.6107	NPC100547
Remote Similarity	0.6107	NPC477608
Remote Similarity	0.6104	NPC475070
Remote Similarity	0.61	NPC162748
Remote Similarity	0.6093	NPC259545
Remote Similarity	0.6091	NPC190007
Remote Similarity	0.6091	NPC132631
Remote Similarity	0.6091	NPC103687
Remote Similarity	0.6089	NPC162002
Remote Similarity	0.6087	NPC473761
Remote Similarity	0.6085	NPC246518
Remote Similarity	0.6082	NPC223409
Remote Similarity	0.6082	NPC95240
Remote Similarity	0.6082	NPC322135
Remote Similarity	0.6066	NPC6215
Remote Similarity	0.6064	NPC26641
Remote Similarity	0.6063	NPC94943
Remote Similarity	0.6062	NPC475746
Remote Similarity	0.6061	NPC223427
Remote Similarity	0.6057	NPC160666
Remote Similarity	0.6057	NPC14288
Remote Similarity	0.6055	NPC232340
Remote Similarity	0.6054	NPC128751
Remote Similarity	0.6054	NPC246700
Remote Similarity	0.6054	NPC230805
Remote Similarity	0.605	NPC74969
Remote Similarity	0.6048	NPC97902
Remote Similarity	0.6044	NPC141915
Remote Similarity	0.6044	NPC114335
Remote Similarity	0.6044	NPC99666
Remote Similarity	0.6044	NPC280964
Remote Similarity	0.604	NPC82472
Remote Similarity	0.6038	NPC117980
Remote Similarity	0.6032	NPC321592
Remote Similarity	0.6032	NPC171393
Remote Similarity	0.6032	NPC279189
Remote Similarity	0.6032	NPC54803
Remote Similarity	0.6032	NPC295452
Remote Similarity	0.6027	NPC106833
Remote Similarity	0.6027	NPC469497
Remote Similarity	0.6024	NPC272549
Remote Similarity	0.6016	NPC477861
Remote Similarity	0.6016	NPC472031
Remote Similarity	0.6016	NPC472067
Remote Similarity	0.6016	NPC472066
Remote Similarity	0.6009	NPC224928
Remote Similarity	0.6008	NPC130570
Remote Similarity	0.6008	NPC284888
Remote Similarity	0.6	NPC470126
Remote Similarity	0.6	NPC197045
Remote Similarity	0.5992	NPC476451
Remote Similarity	0.5991	NPC476098
Remote Similarity	0.5991	NPC280638
Remote Similarity	0.5982	NPC72980
Remote Similarity	0.5976	NPC477607
Remote Similarity	0.5976	NPC253580
Remote Similarity	0.5975	NPC292958
Remote Similarity	0.5973	NPC212535
Remote Similarity	0.5968	NPC39092
Remote Similarity	0.5966	NPC137929
Remote Similarity	0.5966	NPC164374
Remote Similarity	0.5964	NPC171171
Remote Similarity	0.5964	NPC314573
Remote Similarity	0.5957	NPC477111
Remote Similarity	0.5957	NPC18487
Remote Similarity	0.5949	NPC242923
Remote Similarity	0.5948	NPC77101
Remote Similarity	0.5947	NPC329541
Remote Similarity	0.5945	NPC471294
Remote Similarity	0.5945	NPC288074
Remote Similarity	0.5943	NPC211416
Remote Similarity	0.5939	NPC474188
Remote Similarity	0.5938	NPC254762
Remote Similarity	0.5938	NPC472068
Remote Similarity	0.5935	NPC471178
Remote Similarity	0.5932	NPC476116
Remote Similarity	0.5928	NPC144114
Remote Similarity	0.5924	NPC294620
Remote Similarity	0.5919	NPC314002
Remote Similarity	0.5917	NPC67658
Remote Similarity	0.5917	NPC8022
Remote Similarity	0.5917	NPC470799
Remote Similarity	0.5915	NPC315214
Remote Similarity	0.5915	NPC471177
Remote Similarity	0.5915	NPC124542
Remote Similarity	0.5915	NPC193777
Remote Similarity	0.5915	NPC59779
Remote Similarity	0.5915	NPC47298
Remote Similarity	0.5903	NPC477166
Remote Similarity	0.5903	NPC473342
Remote Similarity	0.5903	NPC304187
Remote Similarity	0.5903	NPC477167
Remote Similarity	0.5902	NPC280272
Remote Similarity	0.5901	NPC133306
Remote Similarity	0.5901	NPC48938
Remote Similarity	0.59	NPC469592
Remote Similarity	0.59	NPC471080
Remote Similarity	0.5899	NPC158129
Remote Similarity	0.5895	NPC242209
Remote Similarity	0.5892	NPC476041
Remote Similarity	0.5892	NPC304926
Remote Similarity	0.5888	NPC159319
Remote Similarity	0.5888	NPC476118
Remote Similarity	0.5888	NPC32028
Remote Similarity	0.588	NPC44161
Remote Similarity	0.5874	NPC204717
Remote Similarity	0.5872	NPC64055
Remote Similarity	0.5872	NPC477113
Remote Similarity	0.587	NPC473185
Remote Similarity	0.587	NPC243834
Remote Similarity	0.587	NPC70956
Remote Similarity	0.5867	NPC46580
Remote Similarity	0.5865	NPC209769
Remote Similarity	0.5864	NPC293472
Remote Similarity	0.5861	NPC310118
Remote Similarity	0.5856	NPC192270
Remote Similarity	0.5856	NPC314394
Remote Similarity	0.5851	NPC330009
Remote Similarity	0.5851	NPC469928
Remote Similarity	0.585	NPC41679
Remote Similarity	0.5848	NPC476319
Remote Similarity	0.584	NPC11464
Remote Similarity	0.5837	NPC88363
Remote Similarity	0.5833	NPC109447
Remote Similarity	0.583	NPC220765
Remote Similarity	0.5826	NPC476688
Remote Similarity	0.5826	NPC476686
Remote Similarity	0.5826	NPC105758
Remote Similarity	0.5826	NPC252590
Remote Similarity	0.5826	NPC314552
Remote Similarity	0.5823	NPC18348
Remote Similarity	0.5822	NPC61350
Remote Similarity	0.5814	NPC471891
Remote Similarity	0.5813	NPC471596
Remote Similarity	0.5812	NPC470678
Remote Similarity	0.5811	NPC478023
Remote Similarity	0.5806	NPC278874
Remote Similarity	0.5804	NPC108011
Remote Similarity	0.5804	NPC81175
Remote Similarity	0.5802	NPC469594
Remote Similarity	0.5799	NPC34508
Remote Similarity	0.5796	NPC96275
Remote Similarity	0.5794	NPC63338
Remote Similarity	0.5794	NPC322976
Remote Similarity	0.5794	NPC324203
Remote Similarity	0.5792	NPC26679
Remote Similarity	0.5792	NPC48353
Remote Similarity	0.5789	NPC469390
Remote Similarity	0.5787	NPC53144
Remote Similarity	0.5785	NPC477110
Remote Similarity	0.5785	NPC322064
Remote Similarity	0.5785	NPC477891
Remote Similarity	0.5784	NPC280853

Drug Structure

NPD5287 OpenBabel08211706322D 40 42 0 0 0 0 0 0 0 0999 V2000 -9.3760 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9043 -4.7611 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 -7.1361 -3.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1306 -2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 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 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 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 -0.0000 -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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5374 -3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -7.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 Cl 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 -4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 H 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 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 31 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 29 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 19 25 1 0 0 0 0 19 30 2 0 0 0 0 20 26 1 0 0 0 0 20 30 1 0 0 0 0 21 28 2 3 0 0 0 21 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009689
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	539.14
ALogP	-0.0513
MLogP	2.67
XLogP	3.318
HDA	8
HBD	5
Rotatable Bonds	18
TPSA	145.91
RO5 Violation	0