NPASS drugs

Drug Information

Drug ID:	NPD5906
Drug Name:
Molecular Formula:	C24H26N4O5S
Canonical SMILES:	O=C(CN(c1c(C)cccc1C)C(=O)C1CCS(=O)(=O)CC1)Nc1ccc(cc1)c1nocn1
Standard InCHI:	InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)
Standard InCHIKey:	MNHNIVNAFBSLLX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5906

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	453
0.1-0.2	5529
0.2-0.3	17795
0.3-0.4	3514
0.4-0.5	1888
0.5-0.6	1529
0.6-0.7	182
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	0.6895	NPC31385
Remote Similarity	0.6895	NPC110602
Remote Similarity	0.6895	NPC75726
Remote Similarity	0.6822	NPC469308
Remote Similarity	0.6698	NPC294693
Remote Similarity	0.6683	NPC94752
Remote Similarity	0.6683	NPC16659
Remote Similarity	0.665	NPC317054
Remote Similarity	0.6638	NPC19170
Remote Similarity	0.6634	NPC265710
Remote Similarity	0.6584	NPC91895
Remote Similarity	0.6552	NPC297862
Remote Similarity	0.652	NPC161861
Remote Similarity	0.6505	NPC240088
Remote Similarity	0.6505	NPC473380
Remote Similarity	0.6504	NPC470731
Remote Similarity	0.6504	NPC470732
Remote Similarity	0.6483	NPC297642
Remote Similarity	0.6479	NPC473763
Remote Similarity	0.6479	NPC117244
Remote Similarity	0.6477	NPC470440
Remote Similarity	0.6447	NPC200214
Remote Similarity	0.6441	NPC63279
Remote Similarity	0.6429	NPC21429
Remote Similarity	0.6429	NPC228835
Remote Similarity	0.6422	NPC32534
Remote Similarity	0.6407	NPC327095
Remote Similarity	0.6407	NPC312942
Remote Similarity	0.6407	NPC253987
Remote Similarity	0.6398	NPC133003
Remote Similarity	0.6394	NPC11126
Remote Similarity	0.6385	NPC213629
Remote Similarity	0.6379	NPC476817
Remote Similarity	0.6379	NPC40455
Remote Similarity	0.6368	NPC141612
Remote Similarity	0.6368	NPC17273
Remote Similarity	0.6368	NPC135601
Remote Similarity	0.6351	NPC165495
Remote Similarity	0.6337	NPC225018
Remote Similarity	0.6321	NPC308931
Remote Similarity	0.6321	NPC99939
Remote Similarity	0.6305	NPC271734
Remote Similarity	0.6305	NPC478182
Remote Similarity	0.63	NPC51054
Remote Similarity	0.6278	NPC473376
Remote Similarity	0.6269	NPC236711
Remote Similarity	0.6267	NPC71238
Remote Similarity	0.6261	NPC165743
Remote Similarity	0.625	NPC469938
Remote Similarity	0.6245	NPC69843
Remote Similarity	0.6233	NPC103119
Remote Similarity	0.6233	NPC317701
Remote Similarity	0.6231	NPC216713
Remote Similarity	0.6228	NPC6865
Remote Similarity	0.6228	NPC471194
Remote Similarity	0.6228	NPC153980
Remote Similarity	0.6228	NPC471193
Remote Similarity	0.6227	NPC171317
Remote Similarity	0.6226	NPC470205
Remote Similarity	0.6225	NPC271797
Remote Similarity	0.6225	NPC21174
Remote Similarity	0.6225	NPC478184
Remote Similarity	0.6222	NPC54420
Remote Similarity	0.6218	NPC475859
Remote Similarity	0.6218	NPC475969
Remote Similarity	0.6218	NPC474877
Remote Similarity	0.6209	NPC88110
Remote Similarity	0.6204	NPC324091
Remote Similarity	0.62	NPC281094
Remote Similarity	0.6186	NPC17059
Remote Similarity	0.6184	NPC72956
Remote Similarity	0.6184	NPC54981
Remote Similarity	0.6184	NPC320968
Remote Similarity	0.6176	NPC470729
Remote Similarity	0.6176	NPC477176
Remote Similarity	0.6176	NPC470203
Remote Similarity	0.6176	NPC470730
Remote Similarity	0.6176	NPC477175
Remote Similarity	0.6167	NPC162860
Remote Similarity	0.6165	NPC56233
Remote Similarity	0.6164	NPC281049
Remote Similarity	0.6162	NPC470111
Remote Similarity	0.6158	NPC56765
Remote Similarity	0.6158	NPC293487
Remote Similarity	0.6158	NPC474791
Remote Similarity	0.6157	NPC255909
Remote Similarity	0.6157	NPC75634
Remote Similarity	0.6154	NPC473640
Remote Similarity	0.6154	NPC474389
Remote Similarity	0.6151	NPC477177
Remote Similarity	0.615	NPC470823
Remote Similarity	0.6147	NPC471192
Remote Similarity	0.6143	NPC475506
Remote Similarity	0.6142	NPC285731
Remote Similarity	0.6134	NPC315822
Remote Similarity	0.6132	NPC91179
Remote Similarity	0.613	NPC54744
Remote Similarity	0.6127	NPC122141
Remote Similarity	0.6127	NPC44773
Remote Similarity	0.6127	NPC215584
Remote Similarity	0.6127	NPC470204
Remote Similarity	0.6126	NPC100321
Remote Similarity	0.6126	NPC293917
Remote Similarity	0.6123	NPC116555
Remote Similarity	0.6123	NPC66699
Remote Similarity	0.6123	NPC475024
Remote Similarity	0.6121	NPC267811
Remote Similarity	0.6121	NPC477003
Remote Similarity	0.6119	NPC188821
Remote Similarity	0.6119	NPC474180
Remote Similarity	0.6116	NPC155143
Remote Similarity	0.6114	NPC68354
Remote Similarity	0.6114	NPC14325
Remote Similarity	0.6114	NPC248454
Remote Similarity	0.6114	NPC314102
Remote Similarity	0.6114	NPC251722
Remote Similarity	0.6114	NPC28848
Remote Similarity	0.6108	NPC299594
Remote Similarity	0.6106	NPC194411
Remote Similarity	0.6102	NPC64216
Remote Similarity	0.6101	NPC476460
Remote Similarity	0.6098	NPC194881
Remote Similarity	0.6096	NPC478158
Remote Similarity	0.6095	NPC37423
Remote Similarity	0.6095	NPC275305
Remote Similarity	0.6094	NPC477714
Remote Similarity	0.6089	NPC476219
Remote Similarity	0.6087	NPC478183
Remote Similarity	0.6081	NPC470499
Remote Similarity	0.608	NPC471957
Remote Similarity	0.6078	NPC318065
Remote Similarity	0.6078	NPC206819
Remote Similarity	0.6075	NPC102755
Remote Similarity	0.6075	NPC163055
Remote Similarity	0.6071	NPC277157
Remote Similarity	0.6068	NPC90723
Remote Similarity	0.6062	NPC88115
Remote Similarity	0.6062	NPC478013
Remote Similarity	0.6061	NPC204141
Remote Similarity	0.6059	NPC155444
Remote Similarity	0.6047	NPC108011
Remote Similarity	0.6044	NPC182507
Remote Similarity	0.6043	NPC124636
Remote Similarity	0.604	NPC325903
Remote Similarity	0.6036	NPC272483
Remote Similarity	0.6034	NPC478157
Remote Similarity	0.603	NPC143872
Remote Similarity	0.6029	NPC65080
Remote Similarity	0.6028	NPC191415
Remote Similarity	0.6027	NPC470497
Remote Similarity	0.6027	NPC243716
Remote Similarity	0.6025	NPC184225
Remote Similarity	0.602	NPC238499
Remote Similarity	0.602	NPC33421
Remote Similarity	0.602	NPC53947
Remote Similarity	0.6019	NPC478185
Remote Similarity	0.6017	NPC193370
Remote Similarity	0.601	NPC49217
Remote Similarity	0.601	NPC470509
Remote Similarity	0.601	NPC476297
Remote Similarity	0.601	NPC198988
Remote Similarity	0.601	NPC114637
Remote Similarity	0.6009	NPC243850
Remote Similarity	0.6009	NPC12649
Remote Similarity	0.6009	NPC176199
Remote Similarity	0.6009	NPC248462
Remote Similarity	0.6009	NPC323927
Remote Similarity	0.6009	NPC215795
Remote Similarity	0.6009	NPC175916
Remote Similarity	0.6009	NPC213468
Remote Similarity	0.6	NPC114209
Remote Similarity	0.6	NPC56109
Remote Similarity	0.6	NPC201380
Remote Similarity	0.6	NPC47190
Remote Similarity	0.6	NPC21605
Remote Similarity	0.6	NPC179787
Remote Similarity	0.6	NPC475990
Remote Similarity	0.6	NPC191382
Remote Similarity	0.6	NPC221786
Remote Similarity	0.6	NPC6982
Remote Similarity	0.6	NPC6436
Remote Similarity	0.6	NPC474880
Remote Similarity	0.5991	NPC314930
Remote Similarity	0.5991	NPC280852
Remote Similarity	0.5991	NPC214827
Remote Similarity	0.599	NPC469975
Remote Similarity	0.599	NPC470233
Remote Similarity	0.599	NPC328270
Remote Similarity	0.5984	NPC478028
Remote Similarity	0.5983	NPC477715
Remote Similarity	0.5983	NPC79386
Remote Similarity	0.5981	NPC24864
Remote Similarity	0.598	NPC314372
Remote Similarity	0.5973	NPC106757
Remote Similarity	0.5972	NPC470003
Remote Similarity	0.5971	NPC229173
Remote Similarity	0.597	NPC321911
Remote Similarity	0.5969	NPC73767
Remote Similarity	0.5969	NPC88097
Remote Similarity	0.5965	NPC475288

Drug Structure

NPD5906 OpenBabel08211708292D 35 38 0 0 0 0 0 0 0 0999 V2000 -8.0109 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.7024 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 -7.1449 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2429 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7429 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 0.2024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 4.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 34 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 25 2 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 26 1 0 0 0 0 21 29 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 26 35 1 0 0 0 0 27 33 1 0 0 0 0 31 34 2 0 0 0 0 32 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016592
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11397521
ChEBI
CAS Number

Drug Properties

Molecular Weight	482.16
ALogP	-1.4642
MLogP	3
XLogP	3.774
HDA	7
HBD	1
Rotatable Bonds	10
TPSA	130.85
RO5 Violation	0