NPASS drugs

Drug Information

Drug ID:	NPD6558
Drug Name:	CKD-516
Molecular Formula:	C26H28N6O5S
Canonical SMILES:	COc1cc(cc(c1OC)OC)C(=O)c1ccc(cc1n1cncn1)c1csc(n1)N=C([C@H](C(C)C)N)O
Standard InCHI:	InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1
Standard InCHIKey:	UKKRUIXIDCWALA-QFIPXVFZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6558

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	486
0.1-0.2	3392
0.2-0.3	9545
0.3-0.4	4835
0.4-0.5	10789
0.5-0.6	1694
0.6-0.7	149
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	0.6894	NPC62995
Remote Similarity	0.6564	NPC41982
Remote Similarity	0.6553	NPC132385
Remote Similarity	0.6514	NPC15406
Remote Similarity	0.65	NPC90875
Remote Similarity	0.6493	NPC183537
Remote Similarity	0.6481	NPC270515
Remote Similarity	0.6479	NPC39092
Remote Similarity	0.6464	NPC470889
Remote Similarity	0.6458	NPC51854
Remote Similarity	0.6444	NPC217554
Remote Similarity	0.6439	NPC315822
Remote Similarity	0.6436	NPC77878
Remote Similarity	0.6434	NPC284141
Remote Similarity	0.6434	NPC208522
Remote Similarity	0.6434	NPC124313
Remote Similarity	0.6429	NPC233334
Remote Similarity	0.6424	NPC9729
Remote Similarity	0.6423	NPC54066
Remote Similarity	0.6421	NPC84164
Remote Similarity	0.6421	NPC207283
Remote Similarity	0.6416	NPC74619
Remote Similarity	0.6395	NPC191489
Remote Similarity	0.639	NPC35761
Remote Similarity	0.6382	NPC63109
Remote Similarity	0.6373	NPC11408
Remote Similarity	0.637	NPC303374
Remote Similarity	0.6364	NPC276657
Remote Similarity	0.6357	NPC24019
Remote Similarity	0.6348	NPC472589
Remote Similarity	0.6345	NPC134637
Remote Similarity	0.6321	NPC237978
Remote Similarity	0.6316	NPC101350
Remote Similarity	0.6312	NPC49547
Remote Similarity	0.6309	NPC100734
Remote Similarity	0.6309	NPC315634
Remote Similarity	0.6309	NPC88923
Remote Similarity	0.6308	NPC153467
Remote Similarity	0.63	NPC146976
Remote Similarity	0.6286	NPC74575
Remote Similarity	0.6281	NPC189903
Remote Similarity	0.6281	NPC182907
Remote Similarity	0.6281	NPC235685
Remote Similarity	0.628	NPC472588
Remote Similarity	0.6279	NPC473639
Remote Similarity	0.6272	NPC210296
Remote Similarity	0.6268	NPC308906
Remote Similarity	0.6268	NPC208898
Remote Similarity	0.6268	NPC136924
Remote Similarity	0.6264	NPC236668
Remote Similarity	0.6263	NPC246381
Remote Similarity	0.6246	NPC108342
Remote Similarity	0.6234	NPC207620
Remote Similarity	0.6229	NPC89549
Remote Similarity	0.6222	NPC16249
Remote Similarity	0.6215	NPC169716
Remote Similarity	0.6215	NPC119134
Remote Similarity	0.6211	NPC253675
Remote Similarity	0.6209	NPC74360
Remote Similarity	0.6204	NPC266931
Remote Similarity	0.6201	NPC46970
Remote Similarity	0.62	NPC314056
Remote Similarity	0.6195	NPC216369
Remote Similarity	0.6194	NPC477633
Remote Similarity	0.6182	NPC53534
Remote Similarity	0.6175	NPC22481
Remote Similarity	0.617	NPC257851
Remote Similarity	0.6165	NPC127085
Remote Similarity	0.6164	NPC478011
Remote Similarity	0.6162	NPC193238
Remote Similarity	0.6156	NPC315499
Remote Similarity	0.6156	NPC67401
Remote Similarity	0.6148	NPC210256
Remote Similarity	0.6146	NPC166722
Remote Similarity	0.6144	NPC314176
Remote Similarity	0.6143	NPC63971
Remote Similarity	0.6143	NPC91868
Remote Similarity	0.6143	NPC210434
Remote Similarity	0.6141	NPC284685
Remote Similarity	0.6139	NPC478013
Remote Similarity	0.6138	NPC171393
Remote Similarity	0.6138	NPC295452
Remote Similarity	0.6135	NPC470018
Remote Similarity	0.613	NPC107123
Remote Similarity	0.6129	NPC323969
Remote Similarity	0.6128	NPC478083
Remote Similarity	0.6119	NPC172222
Remote Similarity	0.6117	NPC477806
Remote Similarity	0.6117	NPC477796
Remote Similarity	0.6117	NPC477805
Remote Similarity	0.6117	NPC477795
Remote Similarity	0.6113	NPC157931
Remote Similarity	0.6113	NPC152620
Remote Similarity	0.6111	NPC15801
Remote Similarity	0.6111	NPC77101
Remote Similarity	0.6107	NPC258048
Remote Similarity	0.6106	NPC9482
Remote Similarity	0.6105	NPC160666
Remote Similarity	0.6103	NPC148889
Remote Similarity	0.61	NPC282346
Remote Similarity	0.61	NPC215837
Remote Similarity	0.6096	NPC78609
Remote Similarity	0.6095	NPC470020
Remote Similarity	0.6092	NPC194740
Remote Similarity	0.6092	NPC66777
Remote Similarity	0.6092	NPC471762
Remote Similarity	0.6087	NPC150447
Remote Similarity	0.6087	NPC129897
Remote Similarity	0.6084	NPC207686
Remote Similarity	0.6079	NPC27041
Remote Similarity	0.6078	NPC314254
Remote Similarity	0.6078	NPC313966
Remote Similarity	0.6074	NPC318068
Remote Similarity	0.607	NPC278525
Remote Similarity	0.607	NPC315411
Remote Similarity	0.6067	NPC473833
Remote Similarity	0.6064	NPC122436
Remote Similarity	0.6059	NPC478012
Remote Similarity	0.6055	NPC470022
Remote Similarity	0.605	NPC473317
Remote Similarity	0.6048	NPC475844
Remote Similarity	0.6047	NPC473188
Remote Similarity	0.6045	NPC196449
Remote Similarity	0.6045	NPC314222
Remote Similarity	0.6042	NPC125597
Remote Similarity	0.6042	NPC39370
Remote Similarity	0.604	NPC475301
Remote Similarity	0.604	NPC53255
Remote Similarity	0.604	NPC326930
Remote Similarity	0.604	NPC85879
Remote Similarity	0.6037	NPC470900
Remote Similarity	0.6032	NPC315061
Remote Similarity	0.6028	NPC196718
Remote Similarity	0.6028	NPC473186
Remote Similarity	0.6028	NPC102593
Remote Similarity	0.6027	NPC153400
Remote Similarity	0.6026	NPC328928
Remote Similarity	0.6022	NPC476465
Remote Similarity	0.6021	NPC473187
Remote Similarity	0.602	NPC13603
Remote Similarity	0.602	NPC470042
Remote Similarity	0.6014	NPC41501
Remote Similarity	0.6014	NPC174049
Remote Similarity	0.6007	NPC130570
Remote Similarity	0.6007	NPC188400
Remote Similarity	0.6007	NPC329982
Remote Similarity	0.6	NPC1608
Remote Similarity	0.6	NPC28945
Remote Similarity	0.6	NPC478078
Remote Similarity	0.5993	NPC302807
Remote Similarity	0.5988	NPC179896
Remote Similarity	0.5986	NPC182222
Remote Similarity	0.5981	NPC472789
Remote Similarity	0.5979	NPC274640
Remote Similarity	0.5972	NPC122463
Remote Similarity	0.5972	NPC474192
Remote Similarity	0.5972	NPC475720
Remote Similarity	0.5971	NPC257511
Remote Similarity	0.596	NPC472067
Remote Similarity	0.596	NPC472066
Remote Similarity	0.596	NPC472031
Remote Similarity	0.5957	NPC225279
Remote Similarity	0.5957	NPC242923
Remote Similarity	0.5946	NPC161801
Remote Similarity	0.5946	NPC324619
Remote Similarity	0.5946	NPC475315
Remote Similarity	0.594	NPC181081
Remote Similarity	0.594	NPC137353
Remote Similarity	0.5938	NPC260434
Remote Similarity	0.5938	NPC217176
Remote Similarity	0.5935	NPC219087
Remote Similarity	0.5935	NPC110182
Remote Similarity	0.5935	NPC477634
Remote Similarity	0.5934	NPC475774
Remote Similarity	0.5933	NPC478080
Remote Similarity	0.5927	NPC478006
Remote Similarity	0.5921	NPC471978
Remote Similarity	0.5919	NPC116701
Remote Similarity	0.5918	NPC478081
Remote Similarity	0.5917	NPC115282
Remote Similarity	0.5915	NPC144452
Remote Similarity	0.5915	NPC471979
Remote Similarity	0.5915	NPC315467
Remote Similarity	0.5912	NPC475533
Remote Similarity	0.5911	NPC470017
Remote Similarity	0.5911	NPC295228
Remote Similarity	0.5907	NPC12100
Remote Similarity	0.5906	NPC171787
Remote Similarity	0.5906	NPC165964
Remote Similarity	0.5904	NPC168922
Remote Similarity	0.5903	NPC116622
Remote Similarity	0.59	NPC471015
Remote Similarity	0.59	NPC314882
Remote Similarity	0.5897	NPC255800
Remote Similarity	0.5897	NPC473105
Remote Similarity	0.5897	NPC96584
Remote Similarity	0.5897	NPC279589
Remote Similarity	0.5897	NPC329631
Remote Similarity	0.5897	NPC220852
Remote Similarity	0.5896	NPC478009

Drug Structure

NPD6558 OpenBabel08211710072D 41 44 0 0 1 0 0 0 0 0999 V2000 5.7105 2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2928 2.9183 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 0.8660 1.5000 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 3.9945 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 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 3.0228 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 -2.5981 1.5000 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 1.7321 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 3.9364 0.0000 C 0 0 1 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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 4.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 4.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 3.2319 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 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 4.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4739 4.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 5.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 5.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 16 2 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 21 2 0 0 0 0 11 18 2 0 0 0 0 11 38 1 0 0 0 0 12 28 1 0 0 0 0 12 29 2 0 0 0 0 13 28 2 0 0 0 0 13 32 1 0 0 0 0 15 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 30 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 14 1 1 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 33 2 0 0 0 0 24 37 1 0 0 0 0 25 31 2 3 0 0 0 25 34 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 29 32 1 0 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016122
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	536.18
ALogP	-0.2311
MLogP	3
XLogP	2.709
HDA	8
HBD	2
Rotatable Bonds	17
TPSA	174.69
RO5 Violation	0