NPASS drugs

Drug Information

Drug ID:	NPD645
Drug Name:
Molecular Formula:	C11H7N5O4
Canonical SMILES:	O=N(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1n1cncc1
Standard InCHI:	InChI=1S/C11H7N5O4/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15/h1-5H,(H,13,17)(H,14,18)
Standard InCHIKey:	GBWIZNYOJITVFI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD645

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	1991
0.1-0.2	13464
0.2-0.3	11046
0.3-0.4	1654
0.4-0.5	1530
0.5-0.6	1112
0.6-0.7	91
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	0.7258	NPC317054
Intermediate Similarity	0.7111	NPC120070
Remote Similarity	0.6915	NPC32534
Remote Similarity	0.6839	NPC216159
Remote Similarity	0.6828	NPC253687
Remote Similarity	0.6798	NPC42483
Remote Similarity	0.6702	NPC478184
Remote Similarity	0.6701	NPC265710
Remote Similarity	0.6699	NPC116555
Remote Similarity	0.6667	NPC16659
Remote Similarity	0.6667	NPC314281
Remote Similarity	0.6667	NPC236711
Remote Similarity	0.6667	NPC40530
Remote Similarity	0.6649	NPC473380
Remote Similarity	0.6649	NPC240088
Remote Similarity	0.6649	NPC225018
Remote Similarity	0.6648	NPC197068
Remote Similarity	0.6596	NPC470204
Remote Similarity	0.6561	NPC470203
Remote Similarity	0.6557	NPC114209
Remote Similarity	0.6543	NPC293487
Remote Similarity	0.6543	NPC300238
Remote Similarity	0.6522	NPC282531
Remote Similarity	0.6474	NPC478185
Remote Similarity	0.6452	NPC267811
Remote Similarity	0.644	NPC478182
Remote Similarity	0.6421	NPC122141
Remote Similarity	0.64	NPC108011
Remote Similarity	0.6389	NPC282247
Remote Similarity	0.6373	NPC478183
Remote Similarity	0.6373	NPC56233
Remote Similarity	0.6372	NPC54981
Remote Similarity	0.6356	NPC69843
Remote Similarity	0.6355	NPC472289
Remote Similarity	0.635	NPC270834
Remote Similarity	0.6324	NPC63545
Remote Similarity	0.6308	NPC91895
Remote Similarity	0.6296	NPC476297
Remote Similarity	0.6296	NPC476219
Remote Similarity	0.629	NPC470111
Remote Similarity	0.629	NPC201380
Remote Similarity	0.629	NPC179787
Remote Similarity	0.629	NPC469811
Remote Similarity	0.6276	NPC54214
Remote Similarity	0.627	NPC470440
Remote Similarity	0.6257	NPC321911
Remote Similarity	0.625	NPC84268
Remote Similarity	0.6233	NPC71238
Remote Similarity	0.6232	NPC188821
Remote Similarity	0.6232	NPC474180
Remote Similarity	0.6214	NPC210123
Remote Similarity	0.6205	NPC49217
Remote Similarity	0.62	NPC12649
Remote Similarity	0.619	NPC472260
Remote Similarity	0.6186	NPC317105
Remote Similarity	0.6182	NPC177996
Remote Similarity	0.6182	NPC147983
Remote Similarity	0.6181	NPC136441
Remote Similarity	0.6179	NPC469308
Remote Similarity	0.6169	NPC24864
Remote Similarity	0.6158	NPC325903
Remote Similarity	0.615	NPC143872
Remote Similarity	0.6139	NPC307191
Remote Similarity	0.6139	NPC191415
Remote Similarity	0.6119	NPC11126
Remote Similarity	0.6114	NPC470323
Remote Similarity	0.6114	NPC474389
Remote Similarity	0.6111	NPC476421
Remote Similarity	0.6111	NPC28096
Remote Similarity	0.6111	NPC227489
Remote Similarity	0.6111	NPC226835
Remote Similarity	0.6108	NPC102755
Remote Similarity	0.61	NPC315715
Remote Similarity	0.6098	NPC476527
Remote Similarity	0.6098	NPC94752
Remote Similarity	0.6096	NPC204141
Remote Similarity	0.6087	NPC267078
Remote Similarity	0.6087	NPC935
Remote Similarity	0.6082	NPC473706
Remote Similarity	0.608	NPC314557
Remote Similarity	0.6061	NPC474357
Remote Similarity	0.6058	NPC473763
Remote Similarity	0.6058	NPC117244
Remote Similarity	0.6053	NPC107160
Remote Similarity	0.6052	NPC184225
Remote Similarity	0.6049	NPC476341
Remote Similarity	0.6045	NPC471603
Remote Similarity	0.6026	NPC156003
Remote Similarity	0.6021	NPC469975
Remote Similarity	0.6019	NPC473376
Remote Similarity	0.6	NPC228835
Remote Similarity	0.6	NPC143156
Remote Similarity	0.6	NPC110126
Remote Similarity	0.5991	NPC167710
Remote Similarity	0.5991	NPC475288
Remote Similarity	0.599	NPC200214
Remote Similarity	0.599	NPC138842
Remote Similarity	0.599	NPC281094
Remote Similarity	0.5989	NPC190296
Remote Similarity	0.598	NPC164664
Remote Similarity	0.5979	NPC478186
Remote Similarity	0.5978	NPC105127
Remote Similarity	0.5978	NPC65408
Remote Similarity	0.5972	NPC317701
Remote Similarity	0.597	NPC297034
Remote Similarity	0.5967	NPC82295
Remote Similarity	0.5962	NPC213629
Remote Similarity	0.5955	NPC75999
Remote Similarity	0.595	NPC82331
Remote Similarity	0.5949	NPC295452
Remote Similarity	0.5949	NPC171393
Remote Similarity	0.5947	NPC312942
Remote Similarity	0.5947	NPC327095
Remote Similarity	0.5942	NPC62749
Remote Similarity	0.5938	NPC238945
Remote Similarity	0.5932	NPC27740
Remote Similarity	0.5928	NPC242923
Remote Similarity	0.5926	NPC314372
Remote Similarity	0.5926	NPC159856
Remote Similarity	0.5924	NPC96102
Remote Similarity	0.5922	NPC165495
Remote Similarity	0.5922	NPC477003
Remote Similarity	0.5922	NPC467063
Remote Similarity	0.5922	NPC21429
Remote Similarity	0.5921	NPC40455
Remote Similarity	0.5921	NPC476817
Remote Similarity	0.592	NPC161861
Remote Similarity	0.5915	NPC134657
Remote Similarity	0.5915	NPC475286
Remote Similarity	0.5915	NPC174281
Remote Similarity	0.5914	NPC73767
Remote Similarity	0.5913	NPC17059
Remote Similarity	0.5909	NPC274229
Remote Similarity	0.5901	NPC471194
Remote Similarity	0.5901	NPC471193
Remote Similarity	0.5895	NPC19170
Remote Similarity	0.5894	NPC99939
Remote Similarity	0.5894	NPC308931
Remote Similarity	0.5893	NPC470732
Remote Similarity	0.5893	NPC470731
Remote Similarity	0.5892	NPC125746
Remote Similarity	0.5892	NPC84911
Remote Similarity	0.5891	NPC471579
Remote Similarity	0.5891	NPC469938
Remote Similarity	0.5888	NPC470499
Remote Similarity	0.5885	NPC40070
Remote Similarity	0.5882	NPC284635
Remote Similarity	0.5882	NPC85273
Remote Similarity	0.5882	NPC115611
Remote Similarity	0.5879	NPC471322
Remote Similarity	0.5877	NPC272458
Remote Similarity	0.5876	NPC46358
Remote Similarity	0.5874	NPC471609
Remote Similarity	0.587	NPC198988
Remote Similarity	0.587	NPC291517
Remote Similarity	0.5868	NPC231655
Remote Similarity	0.5867	NPC477591
Remote Similarity	0.5865	NPC141612
Remote Similarity	0.5865	NPC17273
Remote Similarity	0.5865	NPC135601
Remote Similarity	0.5862	NPC280852
Remote Similarity	0.586	NPC136957
Remote Similarity	0.586	NPC19696
Remote Similarity	0.586	NPC313421
Remote Similarity	0.5859	NPC476418
Remote Similarity	0.5859	NPC206148
Remote Similarity	0.5856	NPC320968
Remote Similarity	0.5855	NPC470233
Remote Similarity	0.5854	NPC73994
Remote Similarity	0.5852	NPC130570
Remote Similarity	0.5852	NPC64216
Remote Similarity	0.5851	NPC277157
Remote Similarity	0.5849	NPC326422
Remote Similarity	0.5849	NPC198673
Remote Similarity	0.5845	NPC469814
Remote Similarity	0.5842	NPC285731
Remote Similarity	0.5838	NPC29886
Remote Similarity	0.5838	NPC261195
Remote Similarity	0.5837	NPC21461
Remote Similarity	0.5833	NPC470497
Remote Similarity	0.583	NPC158055
Remote Similarity	0.5829	NPC233380
Remote Similarity	0.5821	NPC97343
Remote Similarity	0.5819	NPC297862
Remote Similarity	0.5814	NPC171317
Remote Similarity	0.5813	NPC97106
Remote Similarity	0.5813	NPC469529
Remote Similarity	0.5808	NPC48192
Remote Similarity	0.5806	NPC472288
Remote Similarity	0.5804	NPC54744
Remote Similarity	0.5803	NPC24678
Remote Similarity	0.5803	NPC473878
Remote Similarity	0.5803	NPC105818
Remote Similarity	0.5802	NPC216550
Remote Similarity	0.5801	NPC313823
Remote Similarity	0.5798	NPC230002
Remote Similarity	0.5798	NPC279081
Remote Similarity	0.5798	NPC238499
Remote Similarity	0.5798	NPC469768
Remote Similarity	0.5798	NPC469779

Drug Structure

NPD645 OpenBabel08201723202D 22 24 0 0 0 0 0 0 0 0999 V2000 4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 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 2.5981 -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 -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 5.0468 -2.3364 0.0000 N 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 12 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 19 2 0 0 0 0 16 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012166
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5486547
ChEBI
CAS Number

Drug Properties

Molecular Weight	273.05
ALogP	-0.5963
MLogP	1.68
XLogP	1.171
HDA	6
HBD	2
Rotatable Bonds	3
TPSA	118.64
RO5 Violation	0