NPASS drugs

Drug Information

Drug ID:	NPD1759
Drug Name:	Salcaprozic Acid
Molecular Formula:	C15H21NO4
Canonical SMILES:	OC(=O)CCCCCCCN=C(c1ccccc1O)O
Standard InCHI:	InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19)
Standard InCHIKey:	NJEKDCUDSORUJA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1759

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	92
0.1-0.2	595
0.2-0.3	2681
0.3-0.4	8518
0.4-0.5	5361
0.5-0.6	9953
0.6-0.7	3388
0.7-0.8	283
0.8-0.85	17
0.85-0.9	1
0.9-0.95	1
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
High Similarity	0.9018	NPC227553
High Similarity	0.8571	NPC319950
Intermediate Similarity	0.8362	NPC163674
Intermediate Similarity	0.8361	NPC142577
Intermediate Similarity	0.8361	NPC27581
Intermediate Similarity	0.832	NPC476353
Intermediate Similarity	0.8254	NPC296712
Intermediate Similarity	0.822	NPC309808
Intermediate Similarity	0.8211	NPC474862
Intermediate Similarity	0.8189	NPC325651
Intermediate Similarity	0.8189	NPC478147
Intermediate Similarity	0.8142	NPC13426
Intermediate Similarity	0.8103	NPC153690
Intermediate Similarity	0.8062	NPC45191
Intermediate Similarity	0.8036	NPC245561
Intermediate Similarity	0.8017	NPC106551
Intermediate Similarity	0.8017	NPC281686
Intermediate Similarity	0.8017	NPC188867
Intermediate Similarity	0.8	NPC244866
Intermediate Similarity	0.7965	NPC52472
Intermediate Similarity	0.7946	NPC315921
Intermediate Similarity	0.7931	NPC231705
Intermediate Similarity	0.7881	NPC258056
Intermediate Similarity	0.7863	NPC142297
Intermediate Similarity	0.7845	NPC13495
Intermediate Similarity	0.7826	NPC178902
Intermediate Similarity	0.7823	NPC239697
Intermediate Similarity	0.782	NPC6913
Intermediate Similarity	0.7815	NPC474149
Intermediate Similarity	0.7797	NPC96224
Intermediate Similarity	0.7797	NPC24101
Intermediate Similarity	0.7786	NPC326966
Intermediate Similarity	0.7768	NPC3371
Intermediate Similarity	0.7727	NPC328070
Intermediate Similarity	0.7647	NPC31274
Intermediate Similarity	0.7647	NPC100551
Intermediate Similarity	0.7642	NPC317254
Intermediate Similarity	0.7632	NPC260000
Intermediate Similarity	0.7627	NPC317592
Intermediate Similarity	0.7611	NPC246679
Intermediate Similarity	0.7603	NPC228609
Intermediate Similarity	0.76	NPC5932
Intermediate Similarity	0.76	NPC142638
Intermediate Similarity	0.76	NPC317784
Intermediate Similarity	0.7594	NPC470392
Intermediate Similarity	0.7586	NPC318154
Intermediate Similarity	0.7583	NPC326187
Intermediate Similarity	0.7565	NPC280869
Intermediate Similarity	0.7563	NPC228737
Intermediate Similarity	0.7561	NPC118202
Intermediate Similarity	0.7559	NPC165197
Intermediate Similarity	0.7559	NPC56634
Intermediate Similarity	0.7559	NPC326079
Intermediate Similarity	0.7557	NPC477839
Intermediate Similarity	0.7556	NPC6570
Intermediate Similarity	0.754	NPC184579
Intermediate Similarity	0.754	NPC233165
Intermediate Similarity	0.7521	NPC222084
Intermediate Similarity	0.752	NPC311737
Intermediate Similarity	0.752	NPC125252
Intermediate Similarity	0.752	NPC38458
Intermediate Similarity	0.75	NPC473052
Intermediate Similarity	0.75	NPC25168
Intermediate Similarity	0.75	NPC473055
Intermediate Similarity	0.748	NPC223004
Intermediate Similarity	0.748	NPC211421
Intermediate Similarity	0.7479	NPC188677
Intermediate Similarity	0.7479	NPC70843
Intermediate Similarity	0.7478	NPC107619
Intermediate Similarity	0.7464	NPC91953
Intermediate Similarity	0.7462	NPC4974
Intermediate Similarity	0.7458	NPC8931
Intermediate Similarity	0.7458	NPC120693
Intermediate Similarity	0.7458	NPC261573
Intermediate Similarity	0.7445	NPC48202
Intermediate Similarity	0.7445	NPC471201
Intermediate Similarity	0.7445	NPC322526
Intermediate Similarity	0.7442	NPC297193
Intermediate Similarity	0.744	NPC82963
Intermediate Similarity	0.744	NPC128825
Intermediate Similarity	0.7424	NPC161593
Intermediate Similarity	0.7424	NPC145888
Intermediate Similarity	0.7424	NPC16031
Intermediate Similarity	0.7422	NPC292665
Intermediate Similarity	0.7422	NPC244994
Intermediate Similarity	0.7422	NPC284078
Intermediate Similarity	0.7422	NPC222876
Intermediate Similarity	0.7422	NPC159760
Intermediate Similarity	0.7422	NPC35856
Intermediate Similarity	0.7422	NPC272454
Intermediate Similarity	0.7422	NPC115188
Intermediate Similarity	0.7422	NPC301987
Intermediate Similarity	0.7422	NPC179092
Intermediate Similarity	0.7422	NPC26433
Intermediate Similarity	0.7422	NPC178395
Intermediate Similarity	0.7419	NPC197513
Intermediate Similarity	0.7419	NPC221870
Intermediate Similarity	0.7417	NPC141523
Intermediate Similarity	0.7402	NPC268572
Intermediate Similarity	0.7402	NPC328459
Intermediate Similarity	0.7402	NPC43275
Intermediate Similarity	0.7402	NPC283760
Intermediate Similarity	0.7402	NPC90522
Intermediate Similarity	0.7402	NPC472593
Intermediate Similarity	0.7398	NPC17693
Intermediate Similarity	0.7398	NPC48525
Intermediate Similarity	0.7395	NPC303141
Intermediate Similarity	0.7391	NPC197921
Intermediate Similarity	0.7388	NPC275538
Intermediate Similarity	0.7381	NPC160199
Intermediate Similarity	0.7373	NPC470202
Intermediate Similarity	0.7364	NPC198336
Intermediate Similarity	0.7364	NPC155393
Intermediate Similarity	0.7357	NPC106183
Intermediate Similarity	0.7355	NPC224584
Intermediate Similarity	0.735	NPC155847
Intermediate Similarity	0.735	NPC289381
Intermediate Similarity	0.7348	NPC210950
Intermediate Similarity	0.7348	NPC199738
Intermediate Similarity	0.7344	NPC72977
Intermediate Similarity	0.7344	NPC474874
Intermediate Similarity	0.7344	NPC190663
Intermediate Similarity	0.7339	NPC148969
Intermediate Similarity	0.7338	NPC469360
Intermediate Similarity	0.7333	NPC69332
Intermediate Similarity	0.7333	NPC95178
Intermediate Similarity	0.7333	NPC29989
Intermediate Similarity	0.7328	NPC117794
Intermediate Similarity	0.7323	NPC273282
Intermediate Similarity	0.7323	NPC161943
Intermediate Similarity	0.7323	NPC94637
Intermediate Similarity	0.7323	NPC474890
Intermediate Similarity	0.7323	NPC122009
Intermediate Similarity	0.7311	NPC93831
Intermediate Similarity	0.7308	NPC283514
Intermediate Similarity	0.7308	NPC244351
Intermediate Similarity	0.7305	NPC323798
Intermediate Similarity	0.7302	NPC312800
Intermediate Similarity	0.7297	NPC307235
Intermediate Similarity	0.7297	NPC407
Intermediate Similarity	0.7295	NPC316052
Intermediate Similarity	0.7295	NPC88141
Intermediate Similarity	0.7287	NPC164852
Intermediate Similarity	0.7286	NPC13696
Intermediate Similarity	0.728	NPC142599
Intermediate Similarity	0.728	NPC276111
Intermediate Similarity	0.728	NPC114918
Intermediate Similarity	0.728	NPC118288
Intermediate Similarity	0.7279	NPC105541
Intermediate Similarity	0.7273	NPC167055
Intermediate Similarity	0.7273	NPC472592
Intermediate Similarity	0.7273	NPC240744
Intermediate Similarity	0.7265	NPC12730
Intermediate Similarity	0.7265	NPC125732
Intermediate Similarity	0.7258	NPC286222
Intermediate Similarity	0.7257	NPC47950
Intermediate Similarity	0.725	NPC243677
Intermediate Similarity	0.7246	NPC313694
Intermediate Similarity	0.7246	NPC242159
Intermediate Similarity	0.7244	NPC121259
Intermediate Similarity	0.7244	NPC283468
Intermediate Similarity	0.7244	NPC76308
Intermediate Similarity	0.7244	NPC325295
Intermediate Similarity	0.7241	NPC33168
Intermediate Similarity	0.7231	NPC160493
Intermediate Similarity	0.7227	NPC68055
Intermediate Similarity	0.7222	NPC4665
Intermediate Similarity	0.7218	NPC321561
Intermediate Similarity	0.7218	NPC305717
Intermediate Similarity	0.7217	NPC32977
Intermediate Similarity	0.7217	NPC81010
Intermediate Similarity	0.7214	NPC33011
Intermediate Similarity	0.7213	NPC317305
Intermediate Similarity	0.7209	NPC112823
Intermediate Similarity	0.7209	NPC233282
Intermediate Similarity	0.7209	NPC80150
Intermediate Similarity	0.7207	NPC198747
Intermediate Similarity	0.7206	NPC88667
Intermediate Similarity	0.72	NPC190212
Intermediate Similarity	0.72	NPC242136
Intermediate Similarity	0.72	NPC475983
Intermediate Similarity	0.7193	NPC265521
Intermediate Similarity	0.719	NPC187913
Intermediate Similarity	0.7188	NPC104514
Intermediate Similarity	0.7188	NPC241089
Intermediate Similarity	0.7177	NPC177576
Intermediate Similarity	0.7176	NPC477151
Intermediate Similarity	0.7176	NPC132518
Intermediate Similarity	0.7168	NPC258627
Intermediate Similarity	0.7165	NPC83718
Intermediate Similarity	0.7165	NPC471924
Intermediate Similarity	0.7165	NPC128249
Intermediate Similarity	0.7165	NPC471928
Intermediate Similarity	0.7165	NPC471925
Intermediate Similarity	0.7155	NPC257182
Intermediate Similarity	0.7154	NPC241001
Intermediate Similarity	0.7154	NPC473051
Intermediate Similarity	0.7154	NPC471954
Intermediate Similarity	0.7154	NPC95172
Intermediate Similarity	0.7154	NPC324702

Drug Structure

NPD1759 OpenBabel08211701082D 23 23 0 0 0 0 0 0 0 0999 V2000 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 3.5000 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 0.8660 -1.5000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 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 0.0000 2.0000 0.0000 N 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 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 O 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 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 3 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	279.15
ALogP	-2.3995
MLogP	2.56
XLogP	3.67
HDA	4
HBD	3
Rotatable Bonds	12
TPSA	90.12
RO5 Violation	0