NPASS drugs

Drug Information

Drug ID:	NPD7135
Drug Name:	PPA-904
Molecular Formula:	C28H42N3S
Canonical SMILES:	CCCCN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(CCCC)CCCC)CCCC
Standard InCHI:	InChI=1S/C28H42N3S/c1-5-9-17-30(18-10-6-2)23-13-15-25-27(21-23)32-28-22-24(14-16-26(28)29-25)31(19-11-7-3)20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3/q+1
Standard InCHIKey:	CEDYGBVPEGWDRP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7135

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	1214
0.1-0.2	11436
0.2-0.3	12962
0.3-0.4	2565
0.4-0.5	1806
0.5-0.6	756
0.6-0.7	144
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9416	NPC320863
Intermediate Similarity	0.7986	NPC273714
Intermediate Similarity	0.7569	NPC287895
Intermediate Similarity	0.7483	NPC69277
Intermediate Similarity	0.7452	NPC161108
Intermediate Similarity	0.7431	NPC151779
Intermediate Similarity	0.7194	NPC143156
Remote Similarity	0.6959	NPC476140
Remote Similarity	0.6948	NPC314102
Remote Similarity	0.6948	NPC251722
Remote Similarity	0.6875	NPC54102
Remote Similarity	0.6875	NPC162689
Remote Similarity	0.6842	NPC213774
Remote Similarity	0.6824	NPC122718
Remote Similarity	0.6806	NPC81561
Remote Similarity	0.6765	NPC328877
Remote Similarity	0.6736	NPC148140
Remote Similarity	0.6691	NPC231655
Remote Similarity	0.6591	NPC164228
Remote Similarity	0.6562	NPC88121
Remote Similarity	0.6554	NPC215519
Remote Similarity	0.6548	NPC474791
Remote Similarity	0.6541	NPC104483
Remote Similarity	0.6536	NPC473417
Remote Similarity	0.6533	NPC46358
Remote Similarity	0.6528	NPC473901
Remote Similarity	0.6522	NPC20144
Remote Similarity	0.65	NPC59084
Remote Similarity	0.65	NPC2949
Remote Similarity	0.6497	NPC198988
Remote Similarity	0.6485	NPC148592
Remote Similarity	0.6477	NPC147810
Remote Similarity	0.646	NPC473868
Remote Similarity	0.646	NPC63157
Remote Similarity	0.6458	NPC66699
Remote Similarity	0.6447	NPC173344
Remote Similarity	0.6438	NPC88097
Remote Similarity	0.6414	NPC149014
Remote Similarity	0.6406	NPC175916
Remote Similarity	0.6405	NPC135488
Remote Similarity	0.6395	NPC476566
Remote Similarity	0.6387	NPC476131
Remote Similarity	0.6386	NPC33421
Remote Similarity	0.6386	NPC40070
Remote Similarity	0.6382	NPC476322
Remote Similarity	0.6375	NPC169433
Remote Similarity	0.6364	NPC21605
Remote Similarity	0.6359	NPC124636
Remote Similarity	0.6358	NPC56856
Remote Similarity	0.6353	NPC474880
Remote Similarity	0.6353	NPC221786
Remote Similarity	0.6353	NPC475990
Remote Similarity	0.6352	NPC325252
Remote Similarity	0.635	NPC77022
Remote Similarity	0.6347	NPC470233
Remote Similarity	0.6346	NPC69914
Remote Similarity	0.6335	NPC32002
Remote Similarity	0.6335	NPC316811
Remote Similarity	0.6335	NPC315348
Remote Similarity	0.6327	NPC193370
Remote Similarity	0.6318	NPC216221
Remote Similarity	0.6316	NPC229173
Remote Similarity	0.6312	NPC150259
Remote Similarity	0.6306	NPC475450
Remote Similarity	0.6286	NPC91895
Remote Similarity	0.6272	NPC476219
Remote Similarity	0.6267	NPC11863
Remote Similarity	0.6259	NPC83987
Remote Similarity	0.6242	NPC297486
Remote Similarity	0.6242	NPC471402
Remote Similarity	0.6242	NPC22079
Remote Similarity	0.6242	NPC240136
Remote Similarity	0.6209	NPC290094
Remote Similarity	0.6207	NPC27802
Remote Similarity	0.62	NPC91958
Remote Similarity	0.6196	NPC469783
Remote Similarity	0.6196	NPC469780
Remote Similarity	0.6196	NPC115611
Remote Similarity	0.6196	NPC469767
Remote Similarity	0.6196	NPC469784
Remote Similarity	0.6196	NPC469768
Remote Similarity	0.6196	NPC469761
Remote Similarity	0.6196	NPC469779
Remote Similarity	0.6194	NPC250361
Remote Similarity	0.6184	NPC182570
Remote Similarity	0.6184	NPC265605
Remote Similarity	0.6184	NPC48564
Remote Similarity	0.6178	NPC473587
Remote Similarity	0.6176	NPC476297
Remote Similarity	0.6175	NPC49051
Remote Similarity	0.6168	NPC470111
Remote Similarity	0.6164	NPC473930
Remote Similarity	0.6163	NPC6436
Remote Similarity	0.6163	NPC56765
Remote Similarity	0.6162	NPC188104
Remote Similarity	0.6159	NPC469766
Remote Similarity	0.6154	NPC470823
Remote Similarity	0.6145	NPC470440
Remote Similarity	0.6145	NPC86288
Remote Similarity	0.6144	NPC41174
Remote Similarity	0.6139	NPC475428
Remote Similarity	0.6139	NPC282398
Remote Similarity	0.6135	NPC73767
Remote Similarity	0.6118	NPC325903
Remote Similarity	0.6115	NPC473762
Remote Similarity	0.6114	NPC2165
Remote Similarity	0.6114	NPC195507
Remote Similarity	0.6111	NPC76540
Remote Similarity	0.6105	NPC316910
Remote Similarity	0.6102	NPC474897
Remote Similarity	0.6101	NPC179365
Remote Similarity	0.6101	NPC256893
Remote Similarity	0.6098	NPC238499
Remote Similarity	0.6098	NPC284635
Remote Similarity	0.6095	NPC53947
Remote Similarity	0.6093	NPC143603
Remote Similarity	0.609	NPC169625
Remote Similarity	0.609	NPC202957
Remote Similarity	0.6071	NPC179787
Remote Similarity	0.6071	NPC201380
Remote Similarity	0.6067	NPC313449
Remote Similarity	0.6059	NPC216713
Remote Similarity	0.6057	NPC478182
Remote Similarity	0.6051	NPC471313
Remote Similarity	0.6051	NPC471311
Remote Similarity	0.6049	NPC218268
Remote Similarity	0.6048	NPC204141
Remote Similarity	0.6048	NPC285731
Remote Similarity	0.6048	NPC469525
Remote Similarity	0.6047	NPC51054
Remote Similarity	0.6047	NPC476464
Remote Similarity	0.6044	NPC168486
Remote Similarity	0.6044	NPC222592
Remote Similarity	0.6039	NPC329825
Remote Similarity	0.6037	NPC110126
Remote Similarity	0.6036	NPC321911
Remote Similarity	0.6034	NPC81229
Remote Similarity	0.6034	NPC215584
Remote Similarity	0.6034	NPC255229
Remote Similarity	0.6034	NPC44773
Remote Similarity	0.6028	NPC291610
Remote Similarity	0.6023	NPC200214
Remote Similarity	0.6014	NPC296163
Remote Similarity	0.6013	NPC89490
Remote Similarity	0.6012	NPC84911
Remote Similarity	0.6012	NPC469897
Remote Similarity	0.6012	NPC125746
Remote Similarity	0.6012	NPC288838
Remote Similarity	0.6012	NPC63545
Remote Similarity	0.6012	NPC478186
Remote Similarity	0.6	NPC194881
Remote Similarity	0.5989	NPC255909
Remote Similarity	0.5979	NPC469308
Remote Similarity	0.5977	NPC206819
Remote Similarity	0.5977	NPC318065
Remote Similarity	0.5976	NPC471957
Remote Similarity	0.5976	NPC321617
Remote Similarity	0.5976	NPC469811
Remote Similarity	0.5976	NPC477134
Remote Similarity	0.5975	NPC475105
Remote Similarity	0.5975	NPC329896
Remote Similarity	0.5975	NPC475090
Remote Similarity	0.5966	NPC21174
Remote Similarity	0.5966	NPC271797
Remote Similarity	0.596	NPC192209
Remote Similarity	0.5951	NPC29886
Remote Similarity	0.5951	NPC96102
Remote Similarity	0.5951	NPC261195
Remote Similarity	0.5944	NPC314557
Remote Similarity	0.5939	NPC312092
Remote Similarity	0.593	NPC138842
Remote Similarity	0.5924	NPC146373
Remote Similarity	0.5924	NPC245244
Remote Similarity	0.5924	NPC166424
Remote Similarity	0.592	NPC216643
Remote Similarity	0.592	NPC286427
Remote Similarity	0.592	NPC129721
Remote Similarity	0.5915	NPC105127
Remote Similarity	0.5906	NPC187036
Remote Similarity	0.5906	NPC24678
Remote Similarity	0.5906	NPC235843
Remote Similarity	0.5906	NPC105818
Remote Similarity	0.5904	NPC103119
Remote Similarity	0.5901	NPC101165
Remote Similarity	0.5901	NPC471322
Remote Similarity	0.5901	NPC82295
Remote Similarity	0.5889	NPC201634
Remote Similarity	0.5886	NPC477591
Remote Similarity	0.5886	NPC293487
Remote Similarity	0.5886	NPC41257
Remote Similarity	0.5879	NPC280852
Remote Similarity	0.5879	NPC315715
Remote Similarity	0.5876	NPC90723
Remote Similarity	0.5876	NPC317105
Remote Similarity	0.5873	NPC134079
Remote Similarity	0.5868	NPC277157
Remote Similarity	0.5867	NPC182507
Remote Similarity	0.586	NPC27740
Remote Similarity	0.5858	NPC314372
Remote Similarity	0.5855	NPC272483

Drug Structure

NPD7135 OpenBabel08211711362D 32 34 0 0 0 0 0 0 0 0999 V2000 -6.0622 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 30 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 32 2 0 0 0 0 28 32 1 0 0 0 0 M CHG 1 32 1 M END $$$$

External Identifiers

TTD	DIB001981
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	452.31
ALogP	-2.026
MLogP	4.1
XLogP	8.621
HDA	3
HBD	0
Rotatable Bonds	18
TPSA	19.37
RO5 Violation	2