NPASS drugs

Drug Information

Drug ID:	NPD1071
Drug Name:
Molecular Formula:	C13H18Cl2N2O3
Canonical SMILES:	ClCCN(=O)(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl
Standard InCHI:	InChI=1S/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
Standard InCHIKey:	GSKQMLGAUOTSKT-LBPRGKRZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1071

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	113
0.1-0.2	1247
0.2-0.3	7437
0.3-0.4	15785
0.4-0.5	4673
0.5-0.6	1458
0.6-0.7	171
0.7-0.8	6
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	0.7517	NPC287358
Intermediate Similarity	0.7063	NPC322433
Intermediate Similarity	0.702	NPC43477
Intermediate Similarity	0.7014	NPC58827
Intermediate Similarity	0.7014	NPC307437
Intermediate Similarity	0.7014	NPC72473
Remote Similarity	0.6918	NPC314431
Remote Similarity	0.6894	NPC67043
Remote Similarity	0.6875	NPC122493
Remote Similarity	0.6875	NPC10781
Remote Similarity	0.6875	NPC293628
Remote Similarity	0.6871	NPC314098
Remote Similarity	0.6846	NPC253476
Remote Similarity	0.6839	NPC472242
Remote Similarity	0.6795	NPC478039
Remote Similarity	0.679	NPC36495
Remote Similarity	0.6759	NPC472244
Remote Similarity	0.6759	NPC470343
Remote Similarity	0.6753	NPC472241
Remote Similarity	0.6744	NPC324569
Remote Similarity	0.6742	NPC164859
Remote Similarity	0.6732	NPC472243
Remote Similarity	0.6642	NPC319579
Remote Similarity	0.6642	NPC476198
Remote Similarity	0.6625	NPC314223
Remote Similarity	0.6623	NPC242933
Remote Similarity	0.6594	NPC329011
Remote Similarity	0.6593	NPC327481
Remote Similarity	0.6577	NPC280807
Remote Similarity	0.6577	NPC472245
Remote Similarity	0.6565	NPC322598
Remote Similarity	0.6564	NPC63370
Remote Similarity	0.6564	NPC36836
Remote Similarity	0.6558	NPC319645
Remote Similarity	0.6547	NPC474584
Remote Similarity	0.6536	NPC159589
Remote Similarity	0.6531	NPC474926
Remote Similarity	0.6528	NPC316582
Remote Similarity	0.6524	NPC61013
Remote Similarity	0.6524	NPC123241
Remote Similarity	0.6522	NPC475763
Remote Similarity	0.6491	NPC329338
Remote Similarity	0.6491	NPC469726
Remote Similarity	0.6485	NPC193410
Remote Similarity	0.6471	NPC173295
Remote Similarity	0.6467	NPC194562
Remote Similarity	0.6458	NPC226143
Remote Similarity	0.6456	NPC314186
Remote Similarity	0.6446	NPC248117
Remote Similarity	0.6414	NPC150323
Remote Similarity	0.641	NPC315051
Remote Similarity	0.6408	NPC197470
Remote Similarity	0.6407	NPC293458
Remote Similarity	0.64	NPC150863
Remote Similarity	0.6391	NPC12730
Remote Similarity	0.6389	NPC228515
Remote Similarity	0.6383	NPC57051
Remote Similarity	0.6376	NPC314278
Remote Similarity	0.6374	NPC292265
Remote Similarity	0.6369	NPC189116
Remote Similarity	0.6358	NPC318086
Remote Similarity	0.6347	NPC472102
Remote Similarity	0.6347	NPC309531
Remote Similarity	0.6322	NPC14849
Remote Similarity	0.631	NPC99632
Remote Similarity	0.631	NPC282339
Remote Similarity	0.6301	NPC110500
Remote Similarity	0.6301	NPC149155
Remote Similarity	0.6301	NPC203468
Remote Similarity	0.6301	NPC328611
Remote Similarity	0.6301	NPC248862
Remote Similarity	0.6299	NPC162417
Remote Similarity	0.6299	NPC316104
Remote Similarity	0.6294	NPC472114
Remote Similarity	0.6294	NPC472115
Remote Similarity	0.6286	NPC131450
Remote Similarity	0.6286	NPC182057
Remote Similarity	0.6286	NPC147298
Remote Similarity	0.6286	NPC218594
Remote Similarity	0.6286	NPC99043
Remote Similarity	0.6276	NPC229353
Remote Similarity	0.6264	NPC267885
Remote Similarity	0.6257	NPC167724
Remote Similarity	0.6257	NPC223595
Remote Similarity	0.6257	NPC224970
Remote Similarity	0.625	NPC68650
Remote Similarity	0.625	NPC474058
Remote Similarity	0.625	NPC190945
Remote Similarity	0.6243	NPC285622
Remote Similarity	0.6242	NPC192533
Remote Similarity	0.6233	NPC177684
Remote Similarity	0.6233	NPC291962
Remote Similarity	0.6229	NPC183662
Remote Similarity	0.6229	NPC15573
Remote Similarity	0.6229	NPC217372
Remote Similarity	0.6216	NPC39818
Remote Similarity	0.6215	NPC476428
Remote Similarity	0.6201	NPC316141
Remote Similarity	0.62	NPC205946
Remote Similarity	0.6193	NPC126709
Remote Similarity	0.6193	NPC219336
Remote Similarity	0.6193	NPC283219
Remote Similarity	0.6193	NPC248041
Remote Similarity	0.619	NPC179605
Remote Similarity	0.619	NPC258531
Remote Similarity	0.619	NPC130931
Remote Similarity	0.619	NPC161956
Remote Similarity	0.619	NPC279385
Remote Similarity	0.619	NPC112373
Remote Similarity	0.6188	NPC469537
Remote Similarity	0.6178	NPC159722
Remote Similarity	0.6176	NPC328270
Remote Similarity	0.617	NPC313981
Remote Similarity	0.6169	NPC476687
Remote Similarity	0.6169	NPC476689
Remote Similarity	0.6169	NPC476685
Remote Similarity	0.6164	NPC316202
Remote Similarity	0.6159	NPC477937
Remote Similarity	0.6159	NPC473329
Remote Similarity	0.6149	NPC103292
Remote Similarity	0.6145	NPC97584
Remote Similarity	0.6145	NPC478076
Remote Similarity	0.6144	NPC477432
Remote Similarity	0.6136	NPC84827
Remote Similarity	0.6136	NPC145885
Remote Similarity	0.6136	NPC14113
Remote Similarity	0.6133	NPC317758
Remote Similarity	0.6127	NPC472118
Remote Similarity	0.6118	NPC286871
Remote Similarity	0.6118	NPC176983
Remote Similarity	0.6098	NPC237649
Remote Similarity	0.6098	NPC300596
Remote Similarity	0.6092	NPC318183
Remote Similarity	0.609	NPC474473
Remote Similarity	0.6089	NPC470317
Remote Similarity	0.608	NPC203202
Remote Similarity	0.608	NPC264482
Remote Similarity	0.6078	NPC209389
Remote Similarity	0.6077	NPC235684
Remote Similarity	0.6076	NPC122553
Remote Similarity	0.6074	NPC259678
Remote Similarity	0.6074	NPC264589
Remote Similarity	0.6069	NPC470971
Remote Similarity	0.6069	NPC78020
Remote Similarity	0.6067	NPC254698
Remote Similarity	0.6067	NPC35996
Remote Similarity	0.6062	NPC470301
Remote Similarity	0.6062	NPC471164
Remote Similarity	0.6059	NPC225319
Remote Similarity	0.6059	NPC27904
Remote Similarity	0.6058	NPC291610
Remote Similarity	0.6054	NPC314992
Remote Similarity	0.6045	NPC186669
Remote Similarity	0.6045	NPC476326
Remote Similarity	0.6043	NPC313362
Remote Similarity	0.6042	NPC276949
Remote Similarity	0.6042	NPC35850
Remote Similarity	0.604	NPC71684
Remote Similarity	0.604	NPC257490
Remote Similarity	0.6039	NPC187231
Remote Similarity	0.6036	NPC104345
Remote Similarity	0.6027	NPC281686
Remote Similarity	0.6027	NPC2265
Remote Similarity	0.6027	NPC106551
Remote Similarity	0.6027	NPC188867
Remote Similarity	0.6023	NPC35510
Remote Similarity	0.6023	NPC253667
Remote Similarity	0.6022	NPC52262
Remote Similarity	0.6015	NPC476483
Remote Similarity	0.6011	NPC321708
Remote Similarity	0.6011	NPC6974
Remote Similarity	0.6011	NPC316405
Remote Similarity	0.6	NPC477159
Remote Similarity	0.6	NPC33742
Remote Similarity	0.6	NPC268534
Remote Similarity	0.6	NPC159963
Remote Similarity	0.6	NPC471122
Remote Similarity	0.5988	NPC138293
Remote Similarity	0.5988	NPC478040
Remote Similarity	0.5988	NPC113056
Remote Similarity	0.5988	NPC314287
Remote Similarity	0.5978	NPC5630
Remote Similarity	0.5978	NPC469896
Remote Similarity	0.5976	NPC29285
Remote Similarity	0.5975	NPC132636
Remote Similarity	0.5965	NPC201424
Remote Similarity	0.5964	NPC241392
Remote Similarity	0.5959	NPC101139
Remote Similarity	0.5957	NPC469736
Remote Similarity	0.5951	NPC130797
Remote Similarity	0.5946	NPC203628
Remote Similarity	0.5944	NPC288305
Remote Similarity	0.5943	NPC471778
Remote Similarity	0.5941	NPC211525
Remote Similarity	0.5941	NPC153694
Remote Similarity	0.5939	NPC254798
Remote Similarity	0.5932	NPC469938
Remote Similarity	0.593	NPC472101
Remote Similarity	0.593	NPC472120
Remote Similarity	0.593	NPC476231

Drug Structure

NPD1071 OpenBabel08201723592D 23 23 0 0 1 0 0 0 0 0999 V2000 -2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.8660 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 1.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 2.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 11 17 1 0 0 0 0 12 9 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000206
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11234794
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.07
ALogP
MLogP	2.12
XLogP
HDA	3
HBD	2
Rotatable Bonds	12
TPSA	80.39
RO5 Violation	0