NPASS drugs

Drug Information

Drug ID:	NPD1758
Drug Name:	Salcaprozate Sodium
Molecular Formula:	C15H21NO4.Na
Canonical SMILES:	OC(=O)CCCCCCCN=C(c1ccccc1[O-])O.[Na+]
Standard InCHI:	InChI=1S/C15H21NO4.Na/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);/q;+1/p-1
Standard InCHIKey:	UOENJXXSKABLJL-UHFFFAOYSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1758

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	90
0.1-0.2	576
0.2-0.3	2622
0.3-0.4	8333
0.4-0.5	5642
0.5-0.6	10227
0.6-0.7	3138
0.7-0.8	249
0.8-0.85	12
0.85-0.9	1
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
High Similarity	0.8929	NPC227553
Intermediate Similarity	0.8487	NPC319950
Intermediate Similarity	0.8279	NPC27581
Intermediate Similarity	0.8279	NPC142577
Intermediate Similarity	0.8276	NPC163674
Intermediate Similarity	0.824	NPC476353
Intermediate Similarity	0.8175	NPC296712
Intermediate Similarity	0.8136	NPC309808
Intermediate Similarity	0.813	NPC474862
Intermediate Similarity	0.811	NPC478147
Intermediate Similarity	0.811	NPC325651
Intermediate Similarity	0.8053	NPC13426
Intermediate Similarity	0.8017	NPC153690
Intermediate Similarity	0.7984	NPC45191
Intermediate Similarity	0.7946	NPC245561
Intermediate Similarity	0.7934	NPC106551
Intermediate Similarity	0.7934	NPC281686
Intermediate Similarity	0.7934	NPC188867
Intermediate Similarity	0.7923	NPC244866
Intermediate Similarity	0.7876	NPC52472
Intermediate Similarity	0.7857	NPC315921
Intermediate Similarity	0.7845	NPC231705
Intermediate Similarity	0.7838	NPC3371
Intermediate Similarity	0.7797	NPC258056
Intermediate Similarity	0.7778	NPC142297
Intermediate Similarity	0.7759	NPC13495
Intermediate Similarity	0.7744	NPC6913
Intermediate Similarity	0.7742	NPC239697
Intermediate Similarity	0.7739	NPC178902
Intermediate Similarity	0.7731	NPC474149
Intermediate Similarity	0.7712	NPC24101
Intermediate Similarity	0.7712	NPC96224
Intermediate Similarity	0.771	NPC326966
Intermediate Similarity	0.7652	NPC328070
Intermediate Similarity	0.7652	NPC318154
Intermediate Similarity	0.7652	NPC470392
Intermediate Similarity	0.7619	NPC326079
Intermediate Similarity	0.7563	NPC31274
Intermediate Similarity	0.7563	NPC100551
Intermediate Similarity	0.7561	NPC317254
Intermediate Similarity	0.7544	NPC260000
Intermediate Similarity	0.7542	NPC317592
Intermediate Similarity	0.7522	NPC246679
Intermediate Similarity	0.7521	NPC228609
Intermediate Similarity	0.752	NPC317784
Intermediate Similarity	0.752	NPC142638
Intermediate Similarity	0.752	NPC5932
Intermediate Similarity	0.7519	NPC4974
Intermediate Similarity	0.75	NPC326187
Intermediate Similarity	0.7481	NPC477839
Intermediate Similarity	0.7481	NPC6570
Intermediate Similarity	0.748	NPC56634
Intermediate Similarity	0.748	NPC118202
Intermediate Similarity	0.748	NPC165197
Intermediate Similarity	0.7479	NPC228737
Intermediate Similarity	0.7478	NPC280869
Intermediate Similarity	0.746	NPC233165
Intermediate Similarity	0.746	NPC43275
Intermediate Similarity	0.746	NPC184579
Intermediate Similarity	0.744	NPC38458
Intermediate Similarity	0.744	NPC311737
Intermediate Similarity	0.744	NPC125252
Intermediate Similarity	0.7438	NPC222084
Intermediate Similarity	0.7426	NPC473055
Intermediate Similarity	0.7426	NPC473052
Intermediate Similarity	0.7422	NPC25168
Intermediate Similarity	0.7405	NPC199738
Intermediate Similarity	0.7405	NPC210950
Intermediate Similarity	0.7402	NPC474874
Intermediate Similarity	0.7402	NPC190663
Intermediate Similarity	0.7398	NPC223004
Intermediate Similarity	0.7398	NPC211421
Intermediate Similarity	0.7395	NPC70843
Intermediate Similarity	0.7395	NPC188677
Intermediate Similarity	0.7391	NPC91953
Intermediate Similarity	0.7391	NPC107619
Intermediate Similarity	0.7373	NPC8931
Intermediate Similarity	0.7373	NPC120693
Intermediate Similarity	0.7373	NPC261573
Intermediate Similarity	0.7372	NPC322526
Intermediate Similarity	0.7372	NPC48202
Intermediate Similarity	0.7372	NPC471201
Intermediate Similarity	0.7364	NPC297193
Intermediate Similarity	0.736	NPC82963
Intermediate Similarity	0.736	NPC128825
Intermediate Similarity	0.7348	NPC161593
Intermediate Similarity	0.7348	NPC145888
Intermediate Similarity	0.7348	NPC16031
Intermediate Similarity	0.7344	NPC292665
Intermediate Similarity	0.7344	NPC179092
Intermediate Similarity	0.7344	NPC159760
Intermediate Similarity	0.7344	NPC284078
Intermediate Similarity	0.7344	NPC244994
Intermediate Similarity	0.7344	NPC222876
Intermediate Similarity	0.7344	NPC272454
Intermediate Similarity	0.7344	NPC26433
Intermediate Similarity	0.7344	NPC301987
Intermediate Similarity	0.7344	NPC115188
Intermediate Similarity	0.7344	NPC35856
Intermediate Similarity	0.7344	NPC178395
Intermediate Similarity	0.7339	NPC197513
Intermediate Similarity	0.7339	NPC221870
Intermediate Similarity	0.7333	NPC105541
Intermediate Similarity	0.7333	NPC141523
Intermediate Similarity	0.7328	NPC12730
Intermediate Similarity	0.7323	NPC283760
Intermediate Similarity	0.7323	NPC328459
Intermediate Similarity	0.7323	NPC90522
Intermediate Similarity	0.7323	NPC472593
Intermediate Similarity	0.7323	NPC268572
Intermediate Similarity	0.7319	NPC197921
Intermediate Similarity	0.7317	NPC48525
Intermediate Similarity	0.7317	NPC17693
Intermediate Similarity	0.7313	NPC275538
Intermediate Similarity	0.7311	NPC303141
Intermediate Similarity	0.7304	NPC33168
Intermediate Similarity	0.7302	NPC160199
Intermediate Similarity	0.7288	NPC470202
Intermediate Similarity	0.7287	NPC198336
Intermediate Similarity	0.7287	NPC160493
Intermediate Similarity	0.7286	NPC106183
Intermediate Similarity	0.7273	NPC224584
Intermediate Similarity	0.7273	NPC198747
Intermediate Similarity	0.7273	NPC155393
Intermediate Similarity	0.7266	NPC72977
Intermediate Similarity	0.7266	NPC469360
Intermediate Similarity	0.7266	NPC80150
Intermediate Similarity	0.7265	NPC155847
Intermediate Similarity	0.7265	NPC289381
Intermediate Similarity	0.7258	NPC148969
Intermediate Similarity	0.7257	NPC265521
Intermediate Similarity	0.7252	NPC117794
Intermediate Similarity	0.725	NPC69332
Intermediate Similarity	0.725	NPC29989
Intermediate Similarity	0.725	NPC95178
Intermediate Similarity	0.7244	NPC474890
Intermediate Similarity	0.7244	NPC161943
Intermediate Similarity	0.7244	NPC122009
Intermediate Similarity	0.7244	NPC94637
Intermediate Similarity	0.7244	NPC273282
Intermediate Similarity	0.7234	NPC323798
Intermediate Similarity	0.7232	NPC258627
Intermediate Similarity	0.7231	NPC283514
Intermediate Similarity	0.7231	NPC244351
Intermediate Similarity	0.7227	NPC93831
Intermediate Similarity	0.7222	NPC312800
Intermediate Similarity	0.7214	NPC13696
Intermediate Similarity	0.7213	NPC316052
Intermediate Similarity	0.7213	NPC88141
Intermediate Similarity	0.7213	NPC234639
Intermediate Similarity	0.7209	NPC164852
Intermediate Similarity	0.7207	NPC307235
Intermediate Similarity	0.7207	NPC407
Intermediate Similarity	0.72	NPC118288
Intermediate Similarity	0.72	NPC114918
Intermediate Similarity	0.72	NPC276111
Intermediate Similarity	0.72	NPC142599
Intermediate Similarity	0.7197	NPC240744
Intermediate Similarity	0.7197	NPC472592
Intermediate Similarity	0.7197	NPC167055
Intermediate Similarity	0.7179	NPC125732
Intermediate Similarity	0.7177	NPC286222
Intermediate Similarity	0.7174	NPC242159
Intermediate Similarity	0.7174	NPC313694
Intermediate Similarity	0.7168	NPC47950
Intermediate Similarity	0.7167	NPC211551
Intermediate Similarity	0.7167	NPC243677
Intermediate Similarity	0.7165	NPC76308
Intermediate Similarity	0.7165	NPC325295
Intermediate Similarity	0.7165	NPC283468
Intermediate Similarity	0.7165	NPC121259
Intermediate Similarity	0.7143	NPC305717
Intermediate Similarity	0.7143	NPC321561
Intermediate Similarity	0.7143	NPC164859
Intermediate Similarity	0.7143	NPC471317
Intermediate Similarity	0.7143	NPC33011
Intermediate Similarity	0.7143	NPC4665
Intermediate Similarity	0.7143	NPC51345
Intermediate Similarity	0.7143	NPC68055
Intermediate Similarity	0.7133	NPC475983
Intermediate Similarity	0.7132	NPC233282
Intermediate Similarity	0.7132	NPC88667
Intermediate Similarity	0.7132	NPC112823
Intermediate Similarity	0.7131	NPC317305
Intermediate Similarity	0.713	NPC81010
Intermediate Similarity	0.713	NPC32977
Intermediate Similarity	0.712	NPC190212
Intermediate Similarity	0.712	NPC242136
Intermediate Similarity	0.7109	NPC104514
Intermediate Similarity	0.7109	NPC241089
Intermediate Similarity	0.7107	NPC187913
Intermediate Similarity	0.7107	NPC184658
Intermediate Similarity	0.7107	NPC274089
Intermediate Similarity	0.7107	NPC191215
Intermediate Similarity	0.7099	NPC311219
Intermediate Similarity	0.7099	NPC132518
Intermediate Similarity	0.7099	NPC477151
Intermediate Similarity	0.7097	NPC166837
Intermediate Similarity	0.7097	NPC177576
Intermediate Similarity	0.7097	NPC329011

Drug Structure

NPD1758 OpenBabel08211701082D 23 22 0 0 0 0 0 0 0 0999 V2000 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -2.2167 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.5622 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 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 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M CHG 2 17 -1 21 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	278.14
ALogP	-2.7333
MLogP	2.56
XLogP	3.67
HDA	4
HBD	2
Rotatable Bonds	12
TPSA	92.95
RO5 Violation	0