NPASS drugs

Drug Information

Drug ID:	NPD4050
Drug Name:	INS-117548
Molecular Formula:	C20H24N4S
Canonical SMILES:	CSc1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)cn[nH]2
Standard InCHI:	InChI=1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23)
Standard InCHIKey:	DPZSYTMLVCLGRU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4050

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	992
0.1-0.2	11159
0.2-0.3	13152
0.3-0.4	2591
0.4-0.5	1773
0.5-0.6	967
0.6-0.7	254
0.7-0.8	2
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	0.7556	NPC471579
Intermediate Similarity	0.7095	NPC56765
Remote Similarity	0.6978	NPC317105
Remote Similarity	0.6966	NPC325903
Remote Similarity	0.6961	NPC147810
Remote Similarity	0.691	NPC470823
Remote Similarity	0.6906	NPC206819
Remote Similarity	0.6906	NPC318065
Remote Similarity	0.6897	NPC175916
Remote Similarity	0.6893	NPC321911
Remote Similarity	0.6863	NPC66699
Remote Similarity	0.6842	NPC164228
Remote Similarity	0.6842	NPC325252
Remote Similarity	0.6842	NPC173344
Remote Similarity	0.6836	NPC201380
Remote Similarity	0.6836	NPC469811
Remote Similarity	0.6836	NPC179787
Remote Similarity	0.6821	NPC88097
Remote Similarity	0.6821	NPC110126
Remote Similarity	0.6821	NPC73767
Remote Similarity	0.6816	NPC216713
Remote Similarity	0.6813	NPC475990
Remote Similarity	0.6813	NPC221786
Remote Similarity	0.6813	NPC41257
Remote Similarity	0.6813	NPC474880
Remote Similarity	0.681	NPC149014
Remote Similarity	0.6784	NPC198988
Remote Similarity	0.6782	NPC469761
Remote Similarity	0.6782	NPC469784
Remote Similarity	0.6782	NPC469767
Remote Similarity	0.6782	NPC469768
Remote Similarity	0.6782	NPC469779
Remote Similarity	0.6782	NPC469783
Remote Similarity	0.6782	NPC469780
Remote Similarity	0.678	NPC63545
Remote Similarity	0.6778	NPC200214
Remote Similarity	0.6776	NPC44773
Remote Similarity	0.6776	NPC215584
Remote Similarity	0.6772	NPC280852
Remote Similarity	0.6763	NPC124636
Remote Similarity	0.676	NPC148592
Remote Similarity	0.676	NPC40070
Remote Similarity	0.676	NPC53947
Remote Similarity	0.676	NPC33421
Remote Similarity	0.6758	NPC286427
Remote Similarity	0.6745	NPC77022
Remote Similarity	0.6743	NPC469766
Remote Similarity	0.6743	NPC473868
Remote Similarity	0.6743	NPC63157
Remote Similarity	0.6742	NPC471957
Remote Similarity	0.6739	NPC470203
Remote Similarity	0.6731	NPC193370
Remote Similarity	0.6722	NPC470233
Remote Similarity	0.6714	NPC216221
Remote Similarity	0.6705	NPC105127
Remote Similarity	0.6705	NPC84911
Remote Similarity	0.6703	NPC90723
Remote Similarity	0.6686	NPC284635
Remote Similarity	0.6686	NPC59084
Remote Similarity	0.6686	NPC115611
Remote Similarity	0.6685	NPC470204
Remote Similarity	0.6685	NPC229173
Remote Similarity	0.6685	NPC122141
Remote Similarity	0.6685	NPC288838
Remote Similarity	0.665	NPC469308
Remote Similarity	0.6649	NPC194411
Remote Similarity	0.6648	NPC21605
Remote Similarity	0.6647	NPC96102
Remote Similarity	0.6647	NPC261195
Remote Similarity	0.6647	NPC29886
Remote Similarity	0.663	NPC474791
Remote Similarity	0.6629	NPC204141
Remote Similarity	0.6612	NPC476464
Remote Similarity	0.6609	NPC314102
Remote Similarity	0.6609	NPC251722
Remote Similarity	0.6608	NPC82295
Remote Similarity	0.6597	NPC474958
Remote Similarity	0.6591	NPC2949
Remote Similarity	0.6576	NPC216643
Remote Similarity	0.6576	NPC236711
Remote Similarity	0.6562	NPC248454
Remote Similarity	0.6561	NPC91895
Remote Similarity	0.6557	NPC476219
Remote Similarity	0.6552	NPC218268
Remote Similarity	0.6545	NPC37423
Remote Similarity	0.6545	NPC275305
Remote Similarity	0.6536	NPC314372
Remote Similarity	0.6526	NPC82331
Remote Similarity	0.6517	NPC190296
Remote Similarity	0.65	NPC143872
Remote Similarity	0.6497	NPC279081
Remote Similarity	0.6486	NPC316910
Remote Similarity	0.6484	NPC105818
Remote Similarity	0.6484	NPC24678
Remote Similarity	0.6477	NPC68354
Remote Similarity	0.6474	NPC474897
Remote Similarity	0.6467	NPC476297
Remote Similarity	0.6452	NPC135141
Remote Similarity	0.6452	NPC92796
Remote Similarity	0.6444	NPC470440
Remote Similarity	0.6443	NPC176199
Remote Similarity	0.6443	NPC215795
Remote Similarity	0.6429	NPC163055
Remote Similarity	0.6425	NPC20144
Remote Similarity	0.6425	NPC320863
Remote Similarity	0.6421	NPC63751
Remote Similarity	0.642	NPC125746
Remote Similarity	0.6416	NPC475450
Remote Similarity	0.6413	NPC259644
Remote Similarity	0.6413	NPC25008
Remote Similarity	0.6413	NPC469786
Remote Similarity	0.6413	NPC469765
Remote Similarity	0.6413	NPC73952
Remote Similarity	0.6413	NPC469763
Remote Similarity	0.6413	NPC469760
Remote Similarity	0.6404	NPC230002
Remote Similarity	0.64	NPC231536
Remote Similarity	0.6383	NPC225018
Remote Similarity	0.6378	NPC80597
Remote Similarity	0.6378	NPC212376
Remote Similarity	0.6378	NPC75540
Remote Similarity	0.6378	NPC211572
Remote Similarity	0.6378	NPC70922
Remote Similarity	0.6374	NPC470111
Remote Similarity	0.6364	NPC308931
Remote Similarity	0.6364	NPC15102
Remote Similarity	0.6364	NPC99939
Remote Similarity	0.6358	NPC22079
Remote Similarity	0.6355	NPC294693
Remote Similarity	0.6354	NPC159856
Remote Similarity	0.6354	NPC201634
Remote Similarity	0.6349	NPC21174
Remote Similarity	0.6349	NPC271797
Remote Similarity	0.6344	NPC51054
Remote Similarity	0.6337	NPC473417
Remote Similarity	0.6332	NPC94752
Remote Similarity	0.6328	NPC150259
Remote Similarity	0.6324	NPC161108
Remote Similarity	0.6321	NPC477611
Remote Similarity	0.6318	NPC95783
Remote Similarity	0.6316	NPC250361
Remote Similarity	0.6316	NPC274229
Remote Similarity	0.631	NPC469897
Remote Similarity	0.6308	NPC59269
Remote Similarity	0.6301	NPC473587
Remote Similarity	0.6294	NPC307191
Remote Similarity	0.6294	NPC27740
Remote Similarity	0.6292	NPC169433
Remote Similarity	0.629	NPC34844
Remote Similarity	0.6289	NPC297034
Remote Similarity	0.6286	NPC473930
Remote Similarity	0.6283	NPC160105
Remote Similarity	0.6283	NPC474561
Remote Similarity	0.6283	NPC49954
Remote Similarity	0.6272	NPC41174
Remote Similarity	0.6269	NPC103119
Remote Similarity	0.6264	NPC475428
Remote Similarity	0.6264	NPC285731
Remote Similarity	0.6263	NPC478182
Remote Similarity	0.6263	NPC478184
Remote Similarity	0.6262	NPC31385
Remote Similarity	0.6262	NPC75726
Remote Similarity	0.6262	NPC110602
Remote Similarity	0.6257	NPC469785
Remote Similarity	0.6257	NPC312092
Remote Similarity	0.6256	NPC315617
Remote Similarity	0.6256	NPC316359
Remote Similarity	0.6243	NPC473762
Remote Similarity	0.6237	NPC141926
Remote Similarity	0.6235	NPC46358
Remote Similarity	0.6231	NPC467063
Remote Similarity	0.6231	NPC472294
Remote Similarity	0.6229	NPC179365
Remote Similarity	0.6223	NPC469762
Remote Similarity	0.6221	NPC476140
Remote Similarity	0.6218	NPC97343
Remote Similarity	0.6214	NPC272483
Remote Similarity	0.6214	NPC167710
Remote Similarity	0.6212	NPC233936
Remote Similarity	0.6211	NPC282231
Remote Similarity	0.6196	NPC477134
Remote Similarity	0.6193	NPC11126
Remote Similarity	0.6184	NPC265576
Remote Similarity	0.6182	NPC317031
Remote Similarity	0.6178	NPC247987
Remote Similarity	0.6178	NPC311276
Remote Similarity	0.6176	NPC316018
Remote Similarity	0.6176	NPC272458
Remote Similarity	0.6176	NPC314058
Remote Similarity	0.6171	NPC282398
Remote Similarity	0.6166	NPC317430
Remote Similarity	0.6166	NPC201700
Remote Similarity	0.6162	NPC314919
Remote Similarity	0.6162	NPC16659
Remote Similarity	0.6158	NPC279918
Remote Similarity	0.6154	NPC161861
Remote Similarity	0.6154	NPC475915
Remote Similarity	0.6154	NPC472123
Remote Similarity	0.6154	NPC314603
Remote Similarity	0.615	NPC228835

Drug Structure

NPD4050 OpenBabel08211704332D 27 30 0 0 1 0 0 0 0 0999 V2000 11.3434 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6113 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 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 6.1472 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4773 -0.1910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 15 2 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008023
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	352.17
ALogP	-0.7263
MLogP	3.11
XLogP	4.436
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	69.25
RO5 Violation	0