NPASS drugs

Drug Information

Drug ID:	NPD1637
Drug Name:
Molecular Formula:	C15H16ClN5
Canonical SMILES:	Clc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C
Standard InCHI:	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
Standard InCHIKey:	PBBRWFOVCUAONR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1637

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	1024
0.1-0.2	11424
0.2-0.3	13120
0.3-0.4	2606
0.4-0.5	1772
0.5-0.6	786
0.6-0.7	156
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	0.7514	NPC317054
Intermediate Similarity	0.7039	NPC476464
Remote Similarity	0.6889	NPC120070
Remote Similarity	0.6879	NPC32002
Remote Similarity	0.6879	NPC315348
Remote Similarity	0.6798	NPC114209
Remote Similarity	0.6776	NPC477591
Remote Similarity	0.6739	NPC470204
Remote Similarity	0.6703	NPC470203
Remote Similarity	0.67	NPC469308
Remote Similarity	0.6684	NPC471579
Remote Similarity	0.6612	NPC476219
Remote Similarity	0.6612	NPC476297
Remote Similarity	0.6598	NPC47596
Remote Similarity	0.6595	NPC300238
Remote Similarity	0.6592	NPC204141
Remote Similarity	0.6564	NPC471609
Remote Similarity	0.6471	NPC75999
Remote Similarity	0.6471	NPC122141
Remote Similarity	0.6464	NPC143872
Remote Similarity	0.6436	NPC225018
Remote Similarity	0.6429	NPC201380
Remote Similarity	0.6429	NPC179787
Remote Similarity	0.6413	NPC470233
Remote Similarity	0.64	NPC472289
Remote Similarity	0.6393	NPC321911
Remote Similarity	0.6378	NPC314919
Remote Similarity	0.6374	NPC63545
Remote Similarity	0.6364	NPC296437
Remote Similarity	0.6359	NPC40070
Remote Similarity	0.6354	NPC164664
Remote Similarity	0.6339	NPC469811
Remote Similarity	0.6339	NPC470111
Remote Similarity	0.6333	NPC476454
Remote Similarity	0.6328	NPC216159
Remote Similarity	0.6321	NPC476686
Remote Similarity	0.6321	NPC105758
Remote Similarity	0.6321	NPC476688
Remote Similarity	0.6319	NPC86288
Remote Similarity	0.6313	NPC73767
Remote Similarity	0.6313	NPC110126
Remote Similarity	0.6302	NPC278874
Remote Similarity	0.6292	NPC105127
Remote Similarity	0.6292	NPC314102
Remote Similarity	0.6292	NPC251722
Remote Similarity	0.6292	NPC84911
Remote Similarity	0.6292	NPC125746
Remote Similarity	0.6289	NPC208060
Remote Similarity	0.6278	NPC469780
Remote Similarity	0.6278	NPC469768
Remote Similarity	0.6278	NPC284635
Remote Similarity	0.6278	NPC469767
Remote Similarity	0.6278	NPC469779
Remote Similarity	0.6278	NPC469783
Remote Similarity	0.6278	NPC469761
Remote Similarity	0.6278	NPC469784
Remote Similarity	0.6278	NPC115611
Remote Similarity	0.6278	NPC476521
Remote Similarity	0.6278	NPC59084
Remote Similarity	0.6271	NPC198988
Remote Similarity	0.627	NPC53947
Remote Similarity	0.6269	NPC254762
Remote Similarity	0.6263	NPC307191
Remote Similarity	0.6257	NPC476433
Remote Similarity	0.6257	NPC476528
Remote Similarity	0.625	NPC49217
Remote Similarity	0.6244	NPC130570
Remote Similarity	0.6243	NPC63157
Remote Similarity	0.6243	NPC469766
Remote Similarity	0.6243	NPC473868
Remote Similarity	0.6237	NPC469975
Remote Similarity	0.6236	NPC261195
Remote Similarity	0.6236	NPC470266
Remote Similarity	0.6236	NPC96102
Remote Similarity	0.6236	NPC29886
Remote Similarity	0.6236	NPC325252
Remote Similarity	0.6233	NPC471603
Remote Similarity	0.623	NPC317105
Remote Similarity	0.6228	NPC81561
Remote Similarity	0.6222	NPC476013
Remote Similarity	0.6222	NPC476522
Remote Similarity	0.6222	NPC474986
Remote Similarity	0.6207	NPC471593
Remote Similarity	0.6203	NPC325903
Remote Similarity	0.6201	NPC150259
Remote Similarity	0.62	NPC108011
Remote Similarity	0.6199	NPC46358
Remote Similarity	0.6197	NPC116555
Remote Similarity	0.6196	NPC288838
Remote Similarity	0.6193	NPC101165
Remote Similarity	0.619	NPC316910
Remote Similarity	0.619	NPC236711
Remote Similarity	0.6188	NPC2949
Remote Similarity	0.6181	NPC477891
Remote Similarity	0.6168	NPC148140
Remote Similarity	0.6162	NPC265710
Remote Similarity	0.615	NPC83381
Remote Similarity	0.6147	NPC62995
Remote Similarity	0.6146	NPC247987
Remote Similarity	0.6141	NPC314372
Remote Similarity	0.6136	NPC22079
Remote Similarity	0.6133	NPC476520
Remote Similarity	0.6133	NPC88097
Remote Similarity	0.6133	NPC104483
Remote Similarity	0.6131	NPC16659
Remote Similarity	0.6126	NPC44773
Remote Similarity	0.6126	NPC215584
Remote Similarity	0.612	NPC476408
Remote Similarity	0.612	NPC190296
Remote Similarity	0.6119	NPC267811
Remote Similarity	0.6117	NPC138842
Remote Similarity	0.6114	NPC2165
Remote Similarity	0.6114	NPC195507
Remote Similarity	0.6105	NPC477887
Remote Similarity	0.6103	NPC116961
Remote Similarity	0.6102	NPC82295
Remote Similarity	0.6102	NPC475450
Remote Similarity	0.61	NPC144114
Remote Similarity	0.6099	NPC279081
Remote Similarity	0.6095	NPC162689
Remote Similarity	0.6095	NPC54102
Remote Similarity	0.6092	NPC250361
Remote Similarity	0.6082	NPC182570
Remote Similarity	0.6082	NPC265605
Remote Similarity	0.6082	NPC48564
Remote Similarity	0.608	NPC473587
Remote Similarity	0.6075	NPC21605
Remote Similarity	0.6073	NPC56765
Remote Similarity	0.6071	NPC82331
Remote Similarity	0.6071	NPC201634
Remote Similarity	0.6069	NPC52764
Remote Similarity	0.6069	NPC27740
Remote Similarity	0.6068	NPC314058
Remote Similarity	0.6068	NPC316018
Remote Similarity	0.6068	NPC316359
Remote Similarity	0.6068	NPC315617
Remote Similarity	0.6062	NPC478184
Remote Similarity	0.6053	NPC115049
Remote Similarity	0.6047	NPC41174
Remote Similarity	0.6045	NPC282398
Remote Similarity	0.6045	NPC475428
Remote Similarity	0.6033	NPC20144
Remote Similarity	0.6031	NPC17751
Remote Similarity	0.6031	NPC280864
Remote Similarity	0.603	NPC473380
Remote Similarity	0.603	NPC240088
Remote Similarity	0.6023	NPC215519
Remote Similarity	0.6023	NPC473762
Remote Similarity	0.6022	NPC471312
Remote Similarity	0.6021	NPC216643
Remote Similarity	0.6011	NPC179365
Remote Similarity	0.6011	NPC471322
Remote Similarity	0.6011	NPC230002
Remote Similarity	0.6011	NPC24678
Remote Similarity	0.6011	NPC105818
Remote Similarity	0.601	NPC224632
Remote Similarity	0.6	NPC91958
Remote Similarity	0.6	NPC244700
Remote Similarity	0.5991	NPC250178
Remote Similarity	0.599	NPC135141
Remote Similarity	0.599	NPC92796
Remote Similarity	0.5989	NPC169433
Remote Similarity	0.5989	NPC471957
Remote Similarity	0.598	NPC474958
Remote Similarity	0.598	NPC280852
Remote Similarity	0.5979	NPC478182
Remote Similarity	0.5979	NPC90723
Remote Similarity	0.5977	NPC122718
Remote Similarity	0.5976	NPC476566
Remote Similarity	0.5968	NPC285731
Remote Similarity	0.5968	NPC470440
Remote Similarity	0.5968	NPC159856
Remote Similarity	0.5967	NPC218268
Remote Similarity	0.5959	NPC229173
Remote Similarity	0.5957	NPC282531
Remote Similarity	0.5949	NPC274229
Remote Similarity	0.5947	NPC259644
Remote Similarity	0.5947	NPC73952
Remote Similarity	0.5947	NPC469765
Remote Similarity	0.5947	NPC25008
Remote Similarity	0.5947	NPC469760
Remote Similarity	0.5947	NPC469763
Remote Similarity	0.5947	NPC200214
Remote Similarity	0.5947	NPC469786
Remote Similarity	0.5943	NPC166424
Remote Similarity	0.5943	NPC245244
Remote Similarity	0.5943	NPC146373
Remote Similarity	0.5938	NPC286427
Remote Similarity	0.5928	NPC253687
Remote Similarity	0.5926	NPC33421
Remote Similarity	0.5916	NPC212376
Remote Similarity	0.5916	NPC80597
Remote Similarity	0.5916	NPC75540
Remote Similarity	0.5916	NPC211572
Remote Similarity	0.5916	NPC70922
Remote Similarity	0.5907	NPC293487
Remote Similarity	0.5907	NPC474880
Remote Similarity	0.5907	NPC206819
Remote Similarity	0.5907	NPC318065
Remote Similarity	0.5907	NPC41257

Drug Structure

NPD1637 OpenBabel08211701082D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.3022 -1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -1.0181 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 -1.7872 2.0250 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 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 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 -0.1399 2.5602 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 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 3.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 3.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 4.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 20 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000550
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4878
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.11
ALogP	1.0412
MLogP	2.45
XLogP	3.002
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	69.62
RO5 Violation	0