NPASS drugs

Drug Information

Drug ID:	NPD2530
Drug Name:	KD-7040
Molecular Formula:	C17H20N6O2S
Canonical SMILES:	CN(c1snc(n1)n1cncc1)CCCNCc1ccc2c(c1)OCO2
Standard InCHI:	InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
Standard InCHIKey:	ZJFFPGMGWOEQLF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2530

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	461
0.1-0.2	4764
0.2-0.3	8302
0.3-0.4	8899
0.4-0.5	6695
0.5-0.6	1637
0.6-0.7	123
0.7-0.8	8
0.8-0.85	1
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	0.8047	NPC17305
Intermediate Similarity	0.7696	NPC12100
Intermediate Similarity	0.7626	NPC308906
Intermediate Similarity	0.7576	NPC477795
Intermediate Similarity	0.7576	NPC477805
Intermediate Similarity	0.7576	NPC477806
Intermediate Similarity	0.7576	NPC477796
Intermediate Similarity	0.7421	NPC467439
Intermediate Similarity	0.7149	NPC242923
Remote Similarity	0.6923	NPC160666
Remote Similarity	0.6781	NPC35761
Remote Similarity	0.6773	NPC477019
Remote Similarity	0.6766	NPC237978
Remote Similarity	0.6736	NPC39092
Remote Similarity	0.6722	NPC471614
Remote Similarity	0.6653	NPC150447
Remote Similarity	0.6652	NPC113369
Remote Similarity	0.6638	NPC250178
Remote Similarity	0.6634	NPC292003
Remote Similarity	0.6593	NPC313189
Remote Similarity	0.6593	NPC135549
Remote Similarity	0.6567	NPC13397
Remote Similarity	0.6567	NPC136924
Remote Similarity	0.6553	NPC46970
Remote Similarity	0.6522	NPC53069
Remote Similarity	0.6522	NPC171409
Remote Similarity	0.6522	NPC96405
Remote Similarity	0.6522	NPC296482
Remote Similarity	0.6522	NPC202768
Remote Similarity	0.6506	NPC472067
Remote Similarity	0.6506	NPC472031
Remote Similarity	0.6506	NPC472066
Remote Similarity	0.6494	NPC266931
Remote Similarity	0.6488	NPC223223
Remote Similarity	0.6475	NPC30540
Remote Similarity	0.6473	NPC234197
Remote Similarity	0.6426	NPC472068
Remote Similarity	0.6419	NPC476465
Remote Similarity	0.64	NPC176538
Remote Similarity	0.6397	NPC295452
Remote Similarity	0.6397	NPC171393
Remote Similarity	0.6396	NPC280638
Remote Similarity	0.6393	NPC295228
Remote Similarity	0.638	NPC195268
Remote Similarity	0.638	NPC133140
Remote Similarity	0.6379	NPC251160
Remote Similarity	0.6375	NPC323244
Remote Similarity	0.6371	NPC316756
Remote Similarity	0.6367	NPC41982
Remote Similarity	0.6349	NPC56271
Remote Similarity	0.6335	NPC92111
Remote Similarity	0.6327	NPC416184
Remote Similarity	0.6327	NPC121772
Remote Similarity	0.6322	NPC115595
Remote Similarity	0.6321	NPC85482
Remote Similarity	0.6318	NPC130570
Remote Similarity	0.6311	NPC127085
Remote Similarity	0.6309	NPC316981
Remote Similarity	0.63	NPC232727
Remote Similarity	0.629	NPC76748
Remote Similarity	0.6283	NPC476578
Remote Similarity	0.6283	NPC476582
Remote Similarity	0.6283	NPC4071
Remote Similarity	0.6282	NPC271215
Remote Similarity	0.6282	NPC149471
Remote Similarity	0.6278	NPC307963
Remote Similarity	0.627	NPC328924
Remote Similarity	0.6244	NPC296527
Remote Similarity	0.6239	NPC471603
Remote Similarity	0.6233	NPC79213
Remote Similarity	0.6229	NPC170114
Remote Similarity	0.6223	NPC290689
Remote Similarity	0.6218	NPC46451
Remote Similarity	0.6217	NPC16452
Remote Similarity	0.6217	NPC476581
Remote Similarity	0.6217	NPC36229
Remote Similarity	0.6214	NPC314954
Remote Similarity	0.6214	NPC474852
Remote Similarity	0.6214	NPC315822
Remote Similarity	0.6211	NPC187558
Remote Similarity	0.6205	NPC84853
Remote Similarity	0.6186	NPC470549
Remote Similarity	0.6176	NPC100079
Remote Similarity	0.6176	NPC23614
Remote Similarity	0.6175	NPC181905
Remote Similarity	0.6174	NPC475774
Remote Similarity	0.6173	NPC187145
Remote Similarity	0.6154	NPC167860
Remote Similarity	0.6154	NPC188420
Remote Similarity	0.6154	NPC123976
Remote Similarity	0.6147	NPC257511
Remote Similarity	0.6138	NPC469554
Remote Similarity	0.6137	NPC82548
Remote Similarity	0.6132	NPC153467
Remote Similarity	0.6114	NPC315957
Remote Similarity	0.6104	NPC476138
Remote Similarity	0.6104	NPC245816
Remote Similarity	0.6096	NPC217554
Remote Similarity	0.6089	NPC253675
Remote Similarity	0.6087	NPC31930
Remote Similarity	0.6085	NPC303374
Remote Similarity	0.6083	NPC213530
Remote Similarity	0.6083	NPC193267
Remote Similarity	0.6081	NPC204385
Remote Similarity	0.6079	NPC251090
Remote Similarity	0.6078	NPC210256
Remote Similarity	0.6076	NPC162530
Remote Similarity	0.6073	NPC101543
Remote Similarity	0.605	NPC235076
Remote Similarity	0.6045	NPC206201
Remote Similarity	0.6043	NPC174758
Remote Similarity	0.6043	NPC19872
Remote Similarity	0.6043	NPC25897
Remote Similarity	0.6038	NPC315498
Remote Similarity	0.6038	NPC63109
Remote Similarity	0.6038	NPC230942
Remote Similarity	0.6034	NPC26679
Remote Similarity	0.6034	NPC202605
Remote Similarity	0.6034	NPC112206
Remote Similarity	0.6033	NPC310118
Remote Similarity	0.6033	NPC60621
Remote Similarity	0.6024	NPC284141
Remote Similarity	0.6022	NPC477633
Remote Similarity	0.6016	NPC11408
Remote Similarity	0.6015	NPC74619
Remote Similarity	0.601	NPC469975
Remote Similarity	0.6009	NPC285558
Remote Similarity	0.6008	NPC282247
Remote Similarity	0.6008	NPC280272
Remote Similarity	0.6	NPC18487
Remote Similarity	0.6	NPC172403
Remote Similarity	0.6	NPC7018
Remote Similarity	0.5992	NPC54066
Remote Similarity	0.599	NPC475959
Remote Similarity	0.5983	NPC261388
Remote Similarity	0.5976	NPC110151
Remote Similarity	0.5975	NPC204446
Remote Similarity	0.5975	NPC185782
Remote Similarity	0.5972	NPC78733
Remote Similarity	0.5972	NPC93593
Remote Similarity	0.5966	NPC223427
Remote Similarity	0.5952	NPC210148
Remote Similarity	0.5952	NPC233029
Remote Similarity	0.5952	NPC101350
Remote Similarity	0.5948	NPC54537
Remote Similarity	0.5941	NPC476287
Remote Similarity	0.594	NPC475070
Remote Similarity	0.5924	NPC208284
Remote Similarity	0.5924	NPC54981
Remote Similarity	0.5913	NPC235685
Remote Similarity	0.5913	NPC473183
Remote Similarity	0.5913	NPC267928
Remote Similarity	0.5911	NPC107160
Remote Similarity	0.5909	NPC4669
Remote Similarity	0.5907	NPC174672
Remote Similarity	0.5907	NPC24954
Remote Similarity	0.5906	NPC99891
Remote Similarity	0.59	NPC94157
Remote Similarity	0.5899	NPC86144
Remote Similarity	0.5899	NPC304659
Remote Similarity	0.5896	NPC76079
Remote Similarity	0.5892	NPC274982
Remote Similarity	0.5888	NPC471321
Remote Similarity	0.5888	NPC471306
Remote Similarity	0.5885	NPC472289
Remote Similarity	0.5878	NPC118121
Remote Similarity	0.5877	NPC99666
Remote Similarity	0.5877	NPC148898
Remote Similarity	0.5875	NPC236668
Remote Similarity	0.587	NPC13880
Remote Similarity	0.5869	NPC31311
Remote Similarity	0.5869	NPC26543
Remote Similarity	0.5869	NPC234392
Remote Similarity	0.5868	NPC476041
Remote Similarity	0.5868	NPC304926
Remote Similarity	0.5863	NPC278525
Remote Similarity	0.5862	NPC287437
Remote Similarity	0.5857	NPC22481
Remote Similarity	0.5857	NPC223125
Remote Similarity	0.5854	NPC122436
Remote Similarity	0.5851	NPC146976
Remote Similarity	0.585	NPC160692
Remote Similarity	0.5837	NPC228040
Remote Similarity	0.5833	NPC473184
Remote Similarity	0.5826	NPC8022
Remote Similarity	0.5826	NPC470799
Remote Similarity	0.5825	NPC298486
Remote Similarity	0.5822	NPC138487
Remote Similarity	0.5822	NPC216459
Remote Similarity	0.5822	NPC41178
Remote Similarity	0.5821	NPC45783
Remote Similarity	0.5821	NPC103947
Remote Similarity	0.5821	NPC159150
Remote Similarity	0.5821	NPC193673
Remote Similarity	0.5821	NPC328419
Remote Similarity	0.5821	NPC94280
Remote Similarity	0.5818	NPC312872
Remote Similarity	0.5814	NPC477080
Remote Similarity	0.5813	NPC253429
Remote Similarity	0.581	NPC108342

Drug Structure

NPD2530 OpenBabel08211702172D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.0570 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 3.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 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 0.8090 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6883 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6883 -1.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 19 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012531
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.14
ALogP	-0.257
MLogP	2.34
XLogP	1.803
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	105.05
RO5 Violation	0