NPASS drugs

Drug Information

Drug ID:	NPD1997
Drug Name:	At-7519
Molecular Formula:	C16H17Cl2N5O2
Canonical SMILES:	O=C(c1n[nH]cc1N=C(c1c(Cl)cccc1Cl)O)NC1CCNCC1
Standard InCHI:	InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
Standard InCHIKey:	OVPNQJVDAFNBDN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1997

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	364
0.1-0.2	3610
0.2-0.3	9630
0.3-0.4	12946
0.4-0.5	2594
0.5-0.6	1668
0.6-0.7	78
0.7-0.8	0
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
Remote Similarity	0.653	NPC471944
Remote Similarity	0.6447	NPC322064
Remote Similarity	0.6432	NPC278434
Remote Similarity	0.6419	NPC27041
Remote Similarity	0.6395	NPC229893
Remote Similarity	0.6338	NPC311282
Remote Similarity	0.6324	NPC189116
Remote Similarity	0.6318	NPC474916
Remote Similarity	0.6308	NPC94752
Remote Similarity	0.6291	NPC477003
Remote Similarity	0.6283	NPC266249
Remote Similarity	0.6272	NPC72956
Remote Similarity	0.6256	NPC202812
Remote Similarity	0.625	NPC317701
Remote Similarity	0.6245	NPC6865
Remote Similarity	0.6245	NPC471193
Remote Similarity	0.6245	NPC471194
Remote Similarity	0.6245	NPC153980
Remote Similarity	0.6239	NPC270918
Remote Similarity	0.6234	NPC119006
Remote Similarity	0.6228	NPC123839
Remote Similarity	0.6224	NPC477890
Remote Similarity	0.6208	NPC207686
Remote Similarity	0.6207	NPC477887
Remote Similarity	0.6199	NPC74153
Remote Similarity	0.6186	NPC133003
Remote Similarity	0.6175	NPC213629
Remote Similarity	0.6164	NPC471192
Remote Similarity	0.6147	NPC324091
Remote Similarity	0.614	NPC228835
Remote Similarity	0.6136	NPC473821
Remote Similarity	0.6132	NPC35042
Remote Similarity	0.6132	NPC477549
Remote Similarity	0.6121	NPC477979
Remote Similarity	0.6121	NPC191415
Remote Similarity	0.6119	NPC138370
Remote Similarity	0.6114	NPC471579
Remote Similarity	0.6104	NPC110182
Remote Similarity	0.6101	NPC221873
Remote Similarity	0.6099	NPC131887
Remote Similarity	0.6093	NPC48938
Remote Similarity	0.6093	NPC102755
Remote Similarity	0.6089	NPC300183
Remote Similarity	0.6085	NPC269270
Remote Similarity	0.6082	NPC178664
Remote Similarity	0.608	NPC259678
Remote Similarity	0.6079	NPC472259
Remote Similarity	0.6078	NPC282247
Remote Similarity	0.6078	NPC471663
Remote Similarity	0.6074	NPC200553
Remote Similarity	0.6074	NPC279189
Remote Similarity	0.6073	NPC154339
Remote Similarity	0.6073	NPC83111
Remote Similarity	0.6071	NPC293917
Remote Similarity	0.6068	NPC131718
Remote Similarity	0.6063	NPC326422
Remote Similarity	0.6062	NPC57398
Remote Similarity	0.6059	NPC14686
Remote Similarity	0.6059	NPC323969
Remote Similarity	0.6058	NPC233380
Remote Similarity	0.6055	NPC17059
Remote Similarity	0.6054	NPC78767
Remote Similarity	0.6054	NPC473814
Remote Similarity	0.6054	NPC167710
Remote Similarity	0.6054	NPC141454
Remote Similarity	0.6045	NPC476460
Remote Similarity	0.6042	NPC192712
Remote Similarity	0.6036	NPC93390
Remote Similarity	0.6033	NPC315062
Remote Similarity	0.6028	NPC11126
Remote Similarity	0.6025	NPC174489
Remote Similarity	0.6019	NPC243058
Remote Similarity	0.6018	NPC324149
Remote Similarity	0.6009	NPC79356
Remote Similarity	0.6009	NPC102592
Remote Similarity	0.6008	NPC244897
Remote Similarity	0.6	NPC178858
Remote Similarity	0.6	NPC162002
Remote Similarity	0.5992	NPC272174
Remote Similarity	0.5991	NPC82370
Remote Similarity	0.5991	NPC472069
Remote Similarity	0.5991	NPC472063
Remote Similarity	0.5991	NPC472062
Remote Similarity	0.5991	NPC203635
Remote Similarity	0.5991	NPC46895
Remote Similarity	0.5991	NPC267343
Remote Similarity	0.5991	NPC165495
Remote Similarity	0.5983	NPC472064
Remote Similarity	0.5981	NPC219848
Remote Similarity	0.5976	NPC184225
Remote Similarity	0.5976	NPC26641
Remote Similarity	0.5975	NPC476491
Remote Similarity	0.5973	NPC210123
Remote Similarity	0.5967	NPC267853
Remote Similarity	0.5966	NPC118940
Remote Similarity	0.5959	NPC316411
Remote Similarity	0.5959	NPC182222
Remote Similarity	0.5957	NPC177996
Remote Similarity	0.5957	NPC147983
Remote Similarity	0.5956	NPC171317
Remote Similarity	0.5953	NPC256268
Remote Similarity	0.5952	NPC41717
Remote Similarity	0.5945	NPC470205
Remote Similarity	0.5941	NPC237649
Remote Similarity	0.5941	NPC220851
Remote Similarity	0.5941	NPC300596
Remote Similarity	0.5936	NPC90415
Remote Similarity	0.5936	NPC62749
Remote Similarity	0.5935	NPC471743
Remote Similarity	0.5934	NPC319232
Remote Similarity	0.5934	NPC24370
Remote Similarity	0.5933	NPC476118
Remote Similarity	0.5933	NPC102423
Remote Similarity	0.5932	NPC469727
Remote Similarity	0.5931	NPC171787
Remote Similarity	0.5929	NPC477004
Remote Similarity	0.5929	NPC284338
Remote Similarity	0.5927	NPC37152
Remote Similarity	0.5926	NPC73994
Remote Similarity	0.5926	NPC472844
Remote Similarity	0.5926	NPC61011
Remote Similarity	0.5924	NPC276657
Remote Similarity	0.5918	NPC323198
Remote Similarity	0.5917	NPC122436
Remote Similarity	0.5915	NPC252572
Remote Similarity	0.5913	NPC471191
Remote Similarity	0.5911	NPC134657
Remote Similarity	0.5905	NPC471130
Remote Similarity	0.59	NPC474896
Remote Similarity	0.5897	NPC219087
Remote Similarity	0.5895	NPC165599
Remote Similarity	0.5894	NPC97902
Remote Similarity	0.5891	NPC254798
Remote Similarity	0.589	NPC99939
Remote Similarity	0.589	NPC308931
Remote Similarity	0.5887	NPC101350
Remote Similarity	0.5887	NPC183777
Remote Similarity	0.5887	NPC471155
Remote Similarity	0.5885	NPC88970
Remote Similarity	0.5885	NPC473640
Remote Similarity	0.5885	NPC265576
Remote Similarity	0.5885	NPC212213
Remote Similarity	0.5885	NPC470499
Remote Similarity	0.588	NPC309845
Remote Similarity	0.5877	NPC475506
Remote Similarity	0.5875	NPC31097
Remote Similarity	0.587	NPC475070
Remote Similarity	0.5865	NPC472285
Remote Similarity	0.5865	NPC474492
Remote Similarity	0.5864	NPC141612
Remote Similarity	0.5864	NPC17273
Remote Similarity	0.5864	NPC135601
Remote Similarity	0.5862	NPC270241
Remote Similarity	0.586	NPC476419
Remote Similarity	0.586	NPC151635
Remote Similarity	0.5859	NPC100321
Remote Similarity	0.5853	NPC63109
Remote Similarity	0.5852	NPC328596
Remote Similarity	0.5852	NPC155143
Remote Similarity	0.5852	NPC328318
Remote Similarity	0.5847	NPC104712
Remote Similarity	0.5847	NPC235685
Remote Similarity	0.5847	NPC240384
Remote Similarity	0.5845	NPC207851
Remote Similarity	0.5845	NPC476464
Remote Similarity	0.5845	NPC21429
Remote Similarity	0.5844	NPC175602
Remote Similarity	0.5844	NPC225400
Remote Similarity	0.5841	NPC106824
Remote Similarity	0.5841	NPC313791
Remote Similarity	0.5837	NPC472070
Remote Similarity	0.5833	NPC284775
Remote Similarity	0.5833	NPC111275
Remote Similarity	0.5833	NPC470497
Remote Similarity	0.5833	NPC83774
Remote Similarity	0.583	NPC473763
Remote Similarity	0.583	NPC117244
Remote Similarity	0.5827	NPC63971
Remote Similarity	0.5827	NPC91868
Remote Similarity	0.5826	NPC98715
Remote Similarity	0.5825	NPC73952
Remote Similarity	0.5825	NPC259644
Remote Similarity	0.5825	NPC469763
Remote Similarity	0.5825	NPC469786
Remote Similarity	0.5825	NPC469760
Remote Similarity	0.5825	NPC469765
Remote Similarity	0.5825	NPC25008
Remote Similarity	0.5819	NPC470786
Remote Similarity	0.5819	NPC472538
Remote Similarity	0.5819	NPC244741
Remote Similarity	0.5819	NPC54420
Remote Similarity	0.5818	NPC15102
Remote Similarity	0.5817	NPC469762
Remote Similarity	0.5816	NPC168209
Remote Similarity	0.5814	NPC149155
Remote Similarity	0.5814	NPC203468
Remote Similarity	0.5814	NPC110500
Remote Similarity	0.5811	NPC321708
Remote Similarity	0.5811	NPC209917
Remote Similarity	0.5809	NPC478141

Drug Structure

NPD1997 OpenBabel08211701392D 29 31 0 0 0 0 0 0 0 0999 V2000 5.9128 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.6636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 -0.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -2.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 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 3.3147 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -2.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 0.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -3.0085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 19 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 22 2 3 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000058
DrugBank	DB08142
ChEMBL	CHEMBL445813
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11338033
ChEBI	91326
CAS Number

Drug Properties

Molecular Weight	381.08
ALogP	-0.6718
MLogP	2.23
XLogP	2.76
HDA	7
HBD	4
Rotatable Bonds	8
TPSA	102.4
RO5 Violation	0