NPASS drugs

Drug Information

Drug ID:	NPD3409
Drug Name:	TT-301
Molecular Formula:	C19H20N6
Canonical SMILES:	Cc1cc(nnc1N1CCN(CC1)c1ncccn1)c1ccccc1
Standard InCHI:	InChI=1S/C19H20N6/c1-15-14-17(16-6-3-2-4-7-16)22-23-18(15)24-10-12-25(13-11-24)19-20-8-5-9-21-19/h2-9,14H,10-13H2,1H3
Standard InCHIKey:	ASVQCPUSQNFHHU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3409

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	949
0.1-0.2	11147
0.2-0.3	13152
0.3-0.4	2654
0.4-0.5	1592
0.5-0.6	1046
0.6-0.7	329
0.7-0.8	21
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	0.7898	NPC317054
Intermediate Similarity	0.75	NPC471579
Intermediate Similarity	0.7485	NPC40070
Intermediate Similarity	0.7356	NPC120070
Intermediate Similarity	0.7349	NPC314102
Intermediate Similarity	0.7349	NPC251722
Intermediate Similarity	0.7257	NPC476219
Intermediate Similarity	0.7251	NPC86288
Intermediate Similarity	0.7247	NPC470203
Intermediate Similarity	0.7195	NPC69914
Intermediate Similarity	0.7191	NPC470204
Intermediate Similarity	0.7143	NPC470233
Intermediate Similarity	0.7134	NPC476131
Intermediate Similarity	0.712	NPC297034
Intermediate Similarity	0.7107	NPC469308
Intermediate Similarity	0.7104	NPC201634
Intermediate Similarity	0.7081	NPC280852
Intermediate Similarity	0.7068	NPC472289
Intermediate Similarity	0.7035	NPC20144
Intermediate Similarity	0.7006	NPC138842
Intermediate Similarity	0.7	NPC122141
Remote Similarity	0.6978	NPC195507
Remote Similarity	0.6978	NPC2165
Remote Similarity	0.6975	NPC46358
Remote Similarity	0.6971	NPC470111
Remote Similarity	0.6966	NPC476297
Remote Similarity	0.6961	NPC225018
Remote Similarity	0.6933	NPC476322
Remote Similarity	0.6875	NPC201380
Remote Similarity	0.6875	NPC179787
Remote Similarity	0.6845	NPC101165
Remote Similarity	0.6842	NPC150259
Remote Similarity	0.6836	NPC321911
Remote Similarity	0.6831	NPC317105
Remote Similarity	0.6831	NPC478182
Remote Similarity	0.6818	NPC63545
Remote Similarity	0.6816	NPC325903
Remote Similarity	0.6813	NPC229173
Remote Similarity	0.6802	NPC169433
Remote Similarity	0.678	NPC469811
Remote Similarity	0.678	NPC114209
Remote Similarity	0.677	NPC91958
Remote Similarity	0.6763	NPC315348
Remote Similarity	0.6763	NPC316811
Remote Similarity	0.6763	NPC32002
Remote Similarity	0.6761	NPC204141
Remote Similarity	0.6758	NPC221786
Remote Similarity	0.6758	NPC474880
Remote Similarity	0.6754	NPC307191
Remote Similarity	0.674	NPC476464
Remote Similarity	0.6723	NPC143872
Remote Similarity	0.6708	NPC471402
Remote Similarity	0.6708	NPC240136
Remote Similarity	0.6708	NPC297486
Remote Similarity	0.6702	NPC16659
Remote Similarity	0.6687	NPC146373
Remote Similarity	0.6687	NPC166424
Remote Similarity	0.6687	NPC245244
Remote Similarity	0.6684	NPC467063
Remote Similarity	0.6684	NPC157583
Remote Similarity	0.6684	NPC108011
Remote Similarity	0.6684	NPC164664
Remote Similarity	0.6667	NPC300238
Remote Similarity	0.6667	NPC110126
Remote Similarity	0.6667	NPC56233
Remote Similarity	0.6667	NPC477591
Remote Similarity	0.6667	NPC73767
Remote Similarity	0.6667	NPC293487
Remote Similarity	0.6667	NPC88097
Remote Similarity	0.6649	NPC478184
Remote Similarity	0.6649	NPC265710
Remote Similarity	0.6647	NPC471322
Remote Similarity	0.6646	NPC182570
Remote Similarity	0.6646	NPC48564
Remote Similarity	0.6646	NPC265605
Remote Similarity	0.663	NPC81229
Remote Similarity	0.663	NPC255229
Remote Similarity	0.6629	NPC469761
Remote Similarity	0.6629	NPC469779
Remote Similarity	0.6629	NPC469784
Remote Similarity	0.6629	NPC469780
Remote Similarity	0.6629	NPC469767
Remote Similarity	0.6629	NPC469783
Remote Similarity	0.6629	NPC469768
Remote Similarity	0.6614	NPC208060
Remote Similarity	0.6612	NPC236711
Remote Similarity	0.6611	NPC53947
Remote Similarity	0.6606	NPC329825
Remote Similarity	0.6605	NPC81561
Remote Similarity	0.6603	NPC471603
Remote Similarity	0.6599	NPC231536
Remote Similarity	0.6596	NPC474897
Remote Similarity	0.6591	NPC469766
Remote Similarity	0.6588	NPC282398
Remote Similarity	0.6578	NPC478183
Remote Similarity	0.6578	NPC49217
Remote Similarity	0.6576	NPC56765
Remote Similarity	0.6576	NPC475990
Remote Similarity	0.657	NPC116555
Remote Similarity	0.6566	NPC290094
Remote Similarity	0.6564	NPC162689
Remote Similarity	0.6564	NPC54102
Remote Similarity	0.6564	NPC143603
Remote Similarity	0.6561	NPC476686
Remote Similarity	0.6561	NPC82331
Remote Similarity	0.6561	NPC105758
Remote Similarity	0.6561	NPC476688
Remote Similarity	0.6552	NPC105127
Remote Similarity	0.6552	NPC84911
Remote Similarity	0.655	NPC256893
Remote Similarity	0.6548	NPC75999
Remote Similarity	0.6545	NPC150048
Remote Similarity	0.6545	NPC203754
Remote Similarity	0.6543	NPC278874
Remote Similarity	0.6543	NPC148140
Remote Similarity	0.6541	NPC44773
Remote Similarity	0.6541	NPC215584
Remote Similarity	0.6536	NPC288838
Remote Similarity	0.6532	NPC198988
Remote Similarity	0.6527	NPC122718
Remote Similarity	0.6522	NPC193740
Remote Similarity	0.6522	NPC167635
Remote Similarity	0.651	NPC237188
Remote Similarity	0.651	NPC473380
Remote Similarity	0.651	NPC240088
Remote Similarity	0.6508	NPC91895
Remote Similarity	0.6505	NPC478185
Remote Similarity	0.6505	NPC194881
Remote Similarity	0.65	NPC21605
Remote Similarity	0.6495	NPC477891
Remote Similarity	0.6494	NPC29886
Remote Similarity	0.6494	NPC261195
Remote Similarity	0.6494	NPC96102
Remote Similarity	0.6479	NPC267811
Remote Similarity	0.6477	NPC104483
Remote Similarity	0.6467	NPC51054
Remote Similarity	0.6465	NPC255909
Remote Similarity	0.6458	NPC474958
Remote Similarity	0.6452	NPC130570
Remote Similarity	0.645	NPC202957
Remote Similarity	0.645	NPC169625
Remote Similarity	0.6441	NPC115611
Remote Similarity	0.6441	NPC284635
Remote Similarity	0.6441	NPC59084
Remote Similarity	0.6436	NPC128244
Remote Similarity	0.6432	NPC129721
Remote Similarity	0.6432	NPC216643
Remote Similarity	0.6421	NPC32534
Remote Similarity	0.6414	NPC254762
Remote Similarity	0.641	NPC144114
Remote Similarity	0.6404	NPC63157
Remote Similarity	0.6404	NPC473868
Remote Similarity	0.64	NPC325252
Remote Similarity	0.6398	NPC206819
Remote Similarity	0.6398	NPC318065
Remote Similarity	0.6389	NPC469525
Remote Similarity	0.6389	NPC314372
Remote Similarity	0.6389	NPC285731
Remote Similarity	0.6386	NPC215519
Remote Similarity	0.6383	NPC90723
Remote Similarity	0.6382	NPC103119
Remote Similarity	0.638	NPC84268
Remote Similarity	0.6375	NPC27802
Remote Similarity	0.6374	NPC282531
Remote Similarity	0.6374	NPC89490
Remote Similarity	0.6373	NPC34837
Remote Similarity	0.6369	NPC190296
Remote Similarity	0.6368	NPC216550
Remote Similarity	0.6364	NPC141612
Remote Similarity	0.6364	NPC125746
Remote Similarity	0.6364	NPC17273
Remote Similarity	0.6364	NPC135601
Remote Similarity	0.6358	NPC82295
Remote Similarity	0.6349	NPC274229
Remote Similarity	0.6348	NPC2949
Remote Similarity	0.6348	NPC279081
Remote Similarity	0.6344	NPC286427
Remote Similarity	0.6339	NPC24678
Remote Similarity	0.6339	NPC105818
Remote Similarity	0.6337	NPC329896
Remote Similarity	0.6337	NPC475090
Remote Similarity	0.6337	NPC475105
Remote Similarity	0.6331	NPC27740
Remote Similarity	0.633	NPC253687
Remote Similarity	0.633	NPC224632
Remote Similarity	0.6318	NPC132631
Remote Similarity	0.6318	NPC103687
Remote Similarity	0.6316	NPC471311
Remote Similarity	0.6316	NPC471313
Remote Similarity	0.631	NPC92796
Remote Similarity	0.631	NPC41257
Remote Similarity	0.631	NPC135141
Remote Similarity	0.6308	NPC12649
Remote Similarity	0.6307	NPC216159
Remote Similarity	0.6304	NPC469975
Remote Similarity	0.6296	NPC247987
Remote Similarity	0.6294	NPC471609
Remote Similarity	0.6293	NPC265576
Remote Similarity	0.627	NPC73952
Remote Similarity	0.627	NPC469765

Drug Structure

NPD3409 OpenBabel08211703112D 25 28 0 0 0 0 0 0 0 0999 V2000 0.8660 -2.5000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -5.1962 -3.0000 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 -0.8660 -2.5000 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 -1.7321 -3.0000 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 1.7321 -1.0000 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 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 -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 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010281
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.17
ALogP	0.7148
MLogP	2.89
XLogP	4.27
HDA	6
HBD	0
Rotatable Bonds	4
TPSA	58.04
RO5 Violation	0