NPASS drugs

Drug Information

Drug ID:	NPD5679
Drug Name:
Molecular Formula:	C23H30N4O4S
Canonical SMILES:	CCOC(=O)[C@@H](N(S(=O)(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2)C)CC(C)C
Standard InCHI:	InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3/t22-/m0/s1
Standard InCHIKey:	AQRXDPFOYJSPMP-QFIPXVFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5679

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	291
0.1-0.2	3580
0.2-0.3	18273
0.3-0.4	4983
0.4-0.5	1723
0.5-0.6	1710
0.6-0.7	327
0.7-0.8	3
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	0.7311	NPC469308
Intermediate Similarity	0.725	NPC317054
Intermediate Similarity	0.7164	NPC469938
Remote Similarity	0.6824	NPC69843
Remote Similarity	0.682	NPC313421
Remote Similarity	0.6802	NPC475024
Remote Similarity	0.6753	NPC64216
Remote Similarity	0.6738	NPC107160
Remote Similarity	0.6726	NPC54744
Remote Similarity	0.6726	NPC116555
Remote Similarity	0.6714	NPC143533
Remote Similarity	0.6711	NPC267811
Remote Similarity	0.668	NPC295452
Remote Similarity	0.668	NPC171393
Remote Similarity	0.6667	NPC314930
Remote Similarity	0.6667	NPC177996
Remote Similarity	0.6667	NPC214827
Remote Similarity	0.6667	NPC147983
Remote Similarity	0.66	NPC150447
Remote Similarity	0.6592	NPC473376
Remote Similarity	0.6574	NPC473763
Remote Similarity	0.6574	NPC117244
Remote Similarity	0.6571	NPC12649
Remote Similarity	0.6569	NPC478182
Remote Similarity	0.6567	NPC253987
Remote Similarity	0.6562	NPC238457
Remote Similarity	0.6558	NPC472289
Remote Similarity	0.6542	NPC94752
Remote Similarity	0.6537	NPC281049
Remote Similarity	0.6522	NPC91895
Remote Similarity	0.652	NPC470203
Remote Similarity	0.652	NPC123839
Remote Similarity	0.6509	NPC250178
Remote Similarity	0.6505	NPC56233
Remote Similarity	0.6502	NPC57398
Remote Similarity	0.6502	NPC182507
Remote Similarity	0.65	NPC469975
Remote Similarity	0.65	NPC158055
Remote Similarity	0.6494	NPC238945
Remote Similarity	0.6476	NPC478158
Remote Similarity	0.6471	NPC470204
Remote Similarity	0.6468	NPC476817
Remote Similarity	0.6463	NPC118940
Remote Similarity	0.6462	NPC61011
Remote Similarity	0.6457	NPC54537
Remote Similarity	0.6449	NPC472119
Remote Similarity	0.6449	NPC46895
Remote Similarity	0.6445	NPC84827
Remote Similarity	0.6445	NPC14113
Remote Similarity	0.6445	NPC145885
Remote Similarity	0.6444	NPC160666
Remote Similarity	0.6432	NPC470111
Remote Similarity	0.6432	NPC266249
Remote Similarity	0.6426	NPC327095
Remote Similarity	0.6426	NPC312942
Remote Similarity	0.6422	NPC293487
Remote Similarity	0.6419	NPC242923
Remote Similarity	0.6419	NPC54981
Remote Similarity	0.6408	NPC478184
Remote Similarity	0.6398	NPC40455
Remote Similarity	0.6389	NPC62749
Remote Similarity	0.6385	NPC73994
Remote Similarity	0.6385	NPC16659
Remote Similarity	0.6385	NPC469896
Remote Similarity	0.638	NPC472116
Remote Similarity	0.6379	NPC470731
Remote Similarity	0.6379	NPC470732
Remote Similarity	0.6377	NPC477975
Remote Similarity	0.6375	NPC470323
Remote Similarity	0.6372	NPC228835
Remote Similarity	0.6371	NPC19170
Remote Similarity	0.6368	NPC81535
Remote Similarity	0.6368	NPC83774
Remote Similarity	0.6368	NPC40070
Remote Similarity	0.6364	NPC221100
Remote Similarity	0.6364	NPC234078
Remote Similarity	0.6364	NPC198673
Remote Similarity	0.6364	NPC282247
Remote Similarity	0.6356	NPC476874
Remote Similarity	0.6355	NPC476297
Remote Similarity	0.6355	NPC476219
Remote Similarity	0.6349	NPC935
Remote Similarity	0.6349	NPC267078
Remote Similarity	0.6349	NPC89987
Remote Similarity	0.6348	NPC320968
Remote Similarity	0.6346	NPC478183
Remote Similarity	0.6343	NPC476341
Remote Similarity	0.6338	NPC265710
Remote Similarity	0.6336	NPC478157
Remote Similarity	0.6332	NPC472070
Remote Similarity	0.6331	NPC477420
Remote Similarity	0.6331	NPC477418
Remote Similarity	0.6326	NPC102755
Remote Similarity	0.6323	NPC168911
Remote Similarity	0.6323	NPC474916
Remote Similarity	0.6322	NPC474357
Remote Similarity	0.632	NPC471603
Remote Similarity	0.6308	NPC24864
Remote Similarity	0.6308	NPC314281
Remote Similarity	0.6308	NPC40530
Remote Similarity	0.6307	NPC21461
Remote Similarity	0.6303	NPC477976
Remote Similarity	0.6303	NPC125597
Remote Similarity	0.63	NPC472259
Remote Similarity	0.6298	NPC313804
Remote Similarity	0.6298	NPC315804
Remote Similarity	0.6296	NPC284678
Remote Similarity	0.6292	NPC297862
Remote Similarity	0.6291	NPC28848
Remote Similarity	0.6291	NPC234987
Remote Similarity	0.6291	NPC14325
Remote Similarity	0.6288	NPC71238
Remote Similarity	0.6286	NPC30540
Remote Similarity	0.6286	NPC32534
Remote Similarity	0.6284	NPC472323
Remote Similarity	0.628	NPC225018
Remote Similarity	0.628	NPC478185
Remote Similarity	0.6279	NPC191415
Remote Similarity	0.6275	NPC120070
Remote Similarity	0.6275	NPC39092
Remote Similarity	0.6275	NPC74619
Remote Similarity	0.6273	NPC472097
Remote Similarity	0.6269	NPC114209
Remote Similarity	0.6267	NPC121327
Remote Similarity	0.6262	NPC126709
Remote Similarity	0.6262	NPC248041
Remote Similarity	0.6262	NPC283219
Remote Similarity	0.6261	NPC289299
Remote Similarity	0.6261	NPC57994
Remote Similarity	0.6256	NPC321708
Remote Similarity	0.6256	NPC213629
Remote Similarity	0.6255	NPC220852
Remote Similarity	0.625	NPC110602
Remote Similarity	0.625	NPC31385
Remote Similarity	0.625	NPC75634
Remote Similarity	0.625	NPC239954
Remote Similarity	0.625	NPC323244
Remote Similarity	0.625	NPC212213
Remote Similarity	0.625	NPC75726
Remote Similarity	0.625	NPC318299
Remote Similarity	0.625	NPC472104
Remote Similarity	0.624	NPC475969
Remote Similarity	0.624	NPC474877
Remote Similarity	0.624	NPC475859
Remote Similarity	0.6239	NPC235684
Remote Similarity	0.6232	NPC122141
Remote Similarity	0.6229	NPC308906
Remote Similarity	0.6223	NPC317752
Remote Similarity	0.6222	NPC474767
Remote Similarity	0.6222	NPC293917
Remote Similarity	0.6216	NPC125181
Remote Similarity	0.6216	NPC242872
Remote Similarity	0.6216	NPC263117
Remote Similarity	0.6215	NPC240088
Remote Similarity	0.6215	NPC473380
Remote Similarity	0.6214	NPC469897
Remote Similarity	0.6211	NPC193761
Remote Similarity	0.6211	NPC143977
Remote Similarity	0.6208	NPC477633
Remote Similarity	0.6198	NPC477176
Remote Similarity	0.6198	NPC116622
Remote Similarity	0.6198	NPC470729
Remote Similarity	0.6198	NPC477175
Remote Similarity	0.6198	NPC470730
Remote Similarity	0.6197	NPC477979
Remote Similarity	0.6193	NPC79062
Remote Similarity	0.6193	NPC472107
Remote Similarity	0.6189	NPC63279
Remote Similarity	0.6188	NPC179787
Remote Similarity	0.6188	NPC294693
Remote Similarity	0.6188	NPC201380
Remote Similarity	0.6188	NPC477974
Remote Similarity	0.6186	NPC11126
Remote Similarity	0.6184	NPC143325
Remote Similarity	0.6183	NPC475258
Remote Similarity	0.6183	NPC186351
Remote Similarity	0.6182	NPC255909
Remote Similarity	0.618	NPC6865
Remote Similarity	0.618	NPC471194
Remote Similarity	0.618	NPC471193
Remote Similarity	0.618	NPC153980
Remote Similarity	0.6179	NPC285343
Remote Similarity	0.6178	NPC171317
Remote Similarity	0.6176	NPC473317
Remote Similarity	0.6176	NPC472260
Remote Similarity	0.6175	NPC471609
Remote Similarity	0.6174	NPC316403
Remote Similarity	0.6174	NPC54420
Remote Similarity	0.6173	NPC477177
Remote Similarity	0.617	NPC471192
Remote Similarity	0.6168	NPC267885
Remote Similarity	0.6168	NPC315715
Remote Similarity	0.6167	NPC474196
Remote Similarity	0.6164	NPC66210
Remote Similarity	0.6163	NPC297642
Remote Similarity	0.6161	NPC245916
Remote Similarity	0.6158	NPC321911
Remote Similarity	0.6158	NPC282531
Remote Similarity	0.6157	NPC15840
Remote Similarity	0.6148	NPC165743

Drug Structure

NPD5679 OpenBabel08211708292D 32 34 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 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 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1637 -0.2274 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -3.0667 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 -4.6285 -3.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 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 -5.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 -3.6774 -3.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -1.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 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 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 26 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 24 2 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 13 1 1 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 28 2 0 0 0 0 23 31 1 0 0 0 0 26 32 1 0 0 0 0 29 32 2 0 0 0 0 30 32 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000875
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9804204
ChEBI
CAS Number

Drug Properties

Molecular Weight	458.20
ALogP	0.1749
MLogP	3
XLogP	4.143
HDA	8
HBD	0
Rotatable Bonds	15
TPSA	102.77
RO5 Violation	0