NPASS drugs

Drug Information

Drug ID:	NPD756
Drug Name:	NCX-701
Molecular Formula:	C12H14N2O6
Canonical SMILES:	O=C(Oc1ccc(cc1)N=C(O)C)CCCON(=O)=O
Standard InCHI:	InChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)
Standard InCHIKey:	XTMOQAKCOFLCRZ-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD756

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	127
0.1-0.2	1693
0.2-0.3	8298
0.3-0.4	4723
0.4-0.5	11824
0.5-0.6	4054
0.6-0.7	159
0.7-0.8	11
0.8-0.85	1
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	0.84	NPC264782
Intermediate Similarity	0.7778	NPC19023
Intermediate Similarity	0.7591	NPC315632
Intermediate Similarity	0.75	NPC76327
Intermediate Similarity	0.7483	NPC297584
Intermediate Similarity	0.74	NPC473769
Intermediate Similarity	0.7394	NPC473987
Intermediate Similarity	0.725	NPC314861
Intermediate Similarity	0.7172	NPC208022
Intermediate Similarity	0.7164	NPC322735
Intermediate Similarity	0.7134	NPC112766
Intermediate Similarity	0.7111	NPC329190
Remote Similarity	0.6992	NPC255721
Remote Similarity	0.6981	NPC70549
Remote Similarity	0.697	NPC44836
Remote Similarity	0.694	NPC226914
Remote Similarity	0.694	NPC9336
Remote Similarity	0.6939	NPC470392
Remote Similarity	0.6933	NPC127362
Remote Similarity	0.6928	NPC260601
Remote Similarity	0.6894	NPC231862
Remote Similarity	0.6892	NPC91615
Remote Similarity	0.6882	NPC469831
Remote Similarity	0.6863	NPC168750
Remote Similarity	0.6815	NPC329358
Remote Similarity	0.6797	NPC476462
Remote Similarity	0.6774	NPC473874
Remote Similarity	0.6757	NPC313466
Remote Similarity	0.6748	NPC57105
Remote Similarity	0.6746	NPC315631
Remote Similarity	0.6732	NPC314113
Remote Similarity	0.6711	NPC476475
Remote Similarity	0.671	NPC323798
Remote Similarity	0.6692	NPC17537
Remote Similarity	0.6692	NPC307039
Remote Similarity	0.6647	NPC469829
Remote Similarity	0.6641	NPC70201
Remote Similarity	0.6628	NPC288305
Remote Similarity	0.662	NPC321869
Remote Similarity	0.6585	NPC306366
Remote Similarity	0.6579	NPC122542
Remote Similarity	0.6565	NPC132725
Remote Similarity	0.6534	NPC469830
Remote Similarity	0.6519	NPC41594
Remote Similarity	0.6503	NPC315257
Remote Similarity	0.6494	NPC469828
Remote Similarity	0.6493	NPC283546
Remote Similarity	0.6491	NPC290069
Remote Similarity	0.6491	NPC8467
Remote Similarity	0.6478	NPC315829
Remote Similarity	0.6458	NPC53596
Remote Similarity	0.6458	NPC263835
Remote Similarity	0.6458	NPC471308
Remote Similarity	0.6458	NPC289330
Remote Similarity	0.6458	NPC160120
Remote Similarity	0.6458	NPC17388
Remote Similarity	0.6453	NPC220560
Remote Similarity	0.6429	NPC314948
Remote Similarity	0.642	NPC219383
Remote Similarity	0.6402	NPC10730
Remote Similarity	0.6402	NPC10875
Remote Similarity	0.6389	NPC256369
Remote Similarity	0.6369	NPC70172
Remote Similarity	0.6369	NPC204179
Remote Similarity	0.6364	NPC323948
Remote Similarity	0.6354	NPC203972
Remote Similarity	0.6352	NPC136951
Remote Similarity	0.6352	NPC97004
Remote Similarity	0.6352	NPC161155
Remote Similarity	0.634	NPC105541
Remote Similarity	0.634	NPC169766
Remote Similarity	0.6339	NPC478049
Remote Similarity	0.6327	NPC471314
Remote Similarity	0.6327	NPC471315
Remote Similarity	0.6312	NPC97282
Remote Similarity	0.6304	NPC291837
Remote Similarity	0.6294	NPC258992
Remote Similarity	0.6279	NPC318429
Remote Similarity	0.6275	NPC274732
Remote Similarity	0.6275	NPC471953
Remote Similarity	0.6273	NPC132771
Remote Similarity	0.6269	NPC107101
Remote Similarity	0.6264	NPC9475
Remote Similarity	0.6258	NPC196708
Remote Similarity	0.6257	NPC232872
Remote Similarity	0.6241	NPC313918
Remote Similarity	0.6236	NPC313886
Remote Similarity	0.6233	NPC31314
Remote Similarity	0.6233	NPC193193
Remote Similarity	0.6233	NPC41801
Remote Similarity	0.6229	NPC316161
Remote Similarity	0.6224	NPC222982
Remote Similarity	0.6222	NPC307425
Remote Similarity	0.6221	NPC83241
Remote Similarity	0.6221	NPC310894
Remote Similarity	0.6214	NPC231251
Remote Similarity	0.6214	NPC88868
Remote Similarity	0.6214	NPC25067
Remote Similarity	0.6205	NPC56635
Remote Similarity	0.6204	NPC128730
Remote Similarity	0.6204	NPC473855
Remote Similarity	0.6203	NPC83289
Remote Similarity	0.6203	NPC212850
Remote Similarity	0.6203	NPC189724
Remote Similarity	0.6196	NPC108847
Remote Similarity	0.619	NPC93653
Remote Similarity	0.6187	NPC146530
Remote Similarity	0.6178	NPC471316
Remote Similarity	0.6176	NPC311660
Remote Similarity	0.617	NPC474077
Remote Similarity	0.6159	NPC176971
Remote Similarity	0.6159	NPC40209
Remote Similarity	0.6154	NPC235250
Remote Similarity	0.6154	NPC230942
Remote Similarity	0.6154	NPC315498
Remote Similarity	0.6154	NPC28510
Remote Similarity	0.6149	NPC474862
Remote Similarity	0.6149	NPC95412
Remote Similarity	0.6146	NPC471561
Remote Similarity	0.6144	NPC195902
Remote Similarity	0.6143	NPC259554
Remote Similarity	0.6139	NPC36434
Remote Similarity	0.6139	NPC204156
Remote Similarity	0.6133	NPC205946
Remote Similarity	0.6131	NPC256838
Remote Similarity	0.6129	NPC132308
Remote Similarity	0.6118	NPC139506
Remote Similarity	0.6118	NPC292143
Remote Similarity	0.6115	NPC151530
Remote Similarity	0.6115	NPC157473
Remote Similarity	0.6111	NPC303370
Remote Similarity	0.6108	NPC207675
Remote Similarity	0.6108	NPC212699
Remote Similarity	0.6101	NPC298821
Remote Similarity	0.6096	NPC159916
Remote Similarity	0.6095	NPC285635
Remote Similarity	0.6095	NPC235628
Remote Similarity	0.6087	NPC473393
Remote Similarity	0.6087	NPC238115
Remote Similarity	0.6069	NPC33717
Remote Similarity	0.6063	NPC23837
Remote Similarity	0.6062	NPC123761
Remote Similarity	0.6061	NPC476483
Remote Similarity	0.6059	NPC475983
Remote Similarity	0.6059	NPC177404
Remote Similarity	0.6058	NPC179686
Remote Similarity	0.6056	NPC166837
Remote Similarity	0.6054	NPC98748
Remote Similarity	0.6054	NPC319950
Remote Similarity	0.6053	NPC475236
Remote Similarity	0.6049	NPC247298
Remote Similarity	0.6047	NPC471652
Remote Similarity	0.6038	NPC47986
Remote Similarity	0.6034	NPC471648
Remote Similarity	0.6028	NPC149545
Remote Similarity	0.6028	NPC234639
Remote Similarity	0.6026	NPC325013
Remote Similarity	0.6023	NPC168153
Remote Similarity	0.6014	NPC2518
Remote Similarity	0.6014	NPC109637
Remote Similarity	0.6013	NPC166667
Remote Similarity	0.6013	NPC280736
Remote Similarity	0.6013	NPC316574
Remote Similarity	0.6012	NPC313414
Remote Similarity	0.6	NPC157213
Remote Similarity	0.6	NPC307456
Remote Similarity	0.6	NPC320394
Remote Similarity	0.6	NPC51345
Remote Similarity	0.6	NPC308885
Remote Similarity	0.6	NPC311357
Remote Similarity	0.6	NPC255550
Remote Similarity	0.5989	NPC66083
Remote Similarity	0.5986	NPC124916
Remote Similarity	0.5986	NPC293424
Remote Similarity	0.5986	NPC101503
Remote Similarity	0.5986	NPC95977
Remote Similarity	0.5985	NPC51633
Remote Similarity	0.5978	NPC475411
Remote Similarity	0.5978	NPC270301
Remote Similarity	0.5976	NPC245974
Remote Similarity	0.5976	NPC116573
Remote Similarity	0.5974	NPC471321
Remote Similarity	0.5974	NPC471306
Remote Similarity	0.5973	NPC322569
Remote Similarity	0.5972	NPC26524
Remote Similarity	0.5971	NPC227255
Remote Similarity	0.5971	NPC288760
Remote Similarity	0.5969	NPC473460
Remote Similarity	0.5965	NPC72291
Remote Similarity	0.5965	NPC67080
Remote Similarity	0.5962	NPC93882
Remote Similarity	0.5962	NPC130595
Remote Similarity	0.596	NPC211218
Remote Similarity	0.596	NPC226794
Remote Similarity	0.596	NPC317758
Remote Similarity	0.5956	NPC314803
Remote Similarity	0.5949	NPC6570
Remote Similarity	0.5948	NPC233559
Remote Similarity	0.5947	NPC214368
Remote Similarity	0.5946	NPC43275

Drug Structure

NPD756 OpenBabel08201723412D 21 21 0 0 0 0 0 0 0 0999 V2000 -4.3301 -1.5000 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 1.7321 -1.0000 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 -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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 0.0000 0.0000 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 -2.5981 -1.5000 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 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 13 2 3 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 14 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002709
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	282.09
ALogP	-0.4186
MLogP	1.9
XLogP	2.837
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	113.94
RO5 Violation	0