NPASS drugs

Drug Information

Drug ID:	NPD1362
Drug Name:
Molecular Formula:	C14H19IN2O3
Canonical SMILES:	CCN(CCN=C(c1ccc(c(c1)I)C(=O)O)[O-])CC
Standard InCHI:	InChI=1S/C14H19IN2O3/c1-3-17(4-2)8-7-16-13(18)10-5-6-11(14(19)20)12(15)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18)(H,19,20)/p-1
Standard InCHIKey:	FIECENUGDKHJAD-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1362

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	88
0.1-0.2	640
0.2-0.3	2999
0.3-0.4	8588
0.4-0.5	11292
0.5-0.6	6505
0.6-0.7	744
0.7-0.8	33
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	0.8036	NPC253423
Intermediate Similarity	0.7895	NPC217621
Intermediate Similarity	0.7788	NPC61944
Intermediate Similarity	0.7759	NPC304873
Intermediate Similarity	0.7759	NPC25458
Intermediate Similarity	0.7632	NPC3371
Intermediate Similarity	0.7583	NPC249811
Intermediate Similarity	0.7563	NPC105899
Intermediate Similarity	0.75	NPC229242
Intermediate Similarity	0.75	NPC62765
Intermediate Similarity	0.7458	NPC318154
Intermediate Similarity	0.7339	NPC66208
Intermediate Similarity	0.7288	NPC203925
Intermediate Similarity	0.725	NPC255676
Intermediate Similarity	0.7236	NPC318327
Intermediate Similarity	0.7232	NPC198747
Intermediate Similarity	0.7227	NPC70624
Intermediate Similarity	0.7167	NPC188895
Intermediate Similarity	0.7167	NPC284477
Intermediate Similarity	0.7165	NPC186933
Intermediate Similarity	0.7143	NPC318107
Intermediate Similarity	0.7143	NPC228435
Intermediate Similarity	0.7119	NPC33168
Intermediate Similarity	0.7094	NPC130398
Intermediate Similarity	0.709	NPC4974
Intermediate Similarity	0.7083	NPC282895
Intermediate Similarity	0.7069	NPC265521
Intermediate Similarity	0.7059	NPC78701
Intermediate Similarity	0.7059	NPC35448
Intermediate Similarity	0.7015	NPC285394
Intermediate Similarity	0.7009	NPC261181
Intermediate Similarity	0.7	NPC160199
Intermediate Similarity	0.7	NPC146351
Intermediate Similarity	0.7	NPC325497
Remote Similarity	0.6992	NPC26285
Remote Similarity	0.6984	NPC474057
Remote Similarity	0.6984	NPC476003
Remote Similarity	0.6975	NPC92754
Remote Similarity	0.6975	NPC276775
Remote Similarity	0.6975	NPC249912
Remote Similarity	0.6963	NPC205946
Remote Similarity	0.696	NPC85493
Remote Similarity	0.6929	NPC163674
Remote Similarity	0.6929	NPC321852
Remote Similarity	0.6917	NPC225060
Remote Similarity	0.6899	NPC476357
Remote Similarity	0.6897	NPC86670
Remote Similarity	0.6897	NPC70940
Remote Similarity	0.6897	NPC258627
Remote Similarity	0.6897	NPC274455
Remote Similarity	0.6894	NPC472708
Remote Similarity	0.6861	NPC199738
Remote Similarity	0.6861	NPC305717
Remote Similarity	0.6861	NPC210950
Remote Similarity	0.686	NPC12730
Remote Similarity	0.6853	NPC153007
Remote Similarity	0.685	NPC260818
Remote Similarity	0.6838	NPC110704
Remote Similarity	0.6829	NPC474365
Remote Similarity	0.6829	NPC301943
Remote Similarity	0.6829	NPC291426
Remote Similarity	0.6822	NPC153053
Remote Similarity	0.68	NPC187913
Remote Similarity	0.6797	NPC227553
Remote Similarity	0.6794	NPC158157
Remote Similarity	0.6791	NPC165197
Remote Similarity	0.6791	NPC56634
Remote Similarity	0.6774	NPC324786
Remote Similarity	0.6769	NPC81808
Remote Similarity	0.6767	NPC319950
Remote Similarity	0.6746	NPC34715
Remote Similarity	0.6741	NPC25168
Remote Similarity	0.6741	NPC269923
Remote Similarity	0.6741	NPC167323
Remote Similarity	0.6738	NPC313663
Remote Similarity	0.6726	NPC285773
Remote Similarity	0.6724	NPC325441
Remote Similarity	0.6724	NPC329064
Remote Similarity	0.6721	NPC118343
Remote Similarity	0.6716	NPC190663
Remote Similarity	0.6714	NPC314098
Remote Similarity	0.671	NPC27904
Remote Similarity	0.6694	NPC164859
Remote Similarity	0.6694	NPC329556
Remote Similarity	0.6692	NPC474363
Remote Similarity	0.6692	NPC211421
Remote Similarity	0.6691	NPC297193
Remote Similarity	0.6689	NPC311658
Remote Similarity	0.6667	NPC45033
Remote Similarity	0.6667	NPC42211
Remote Similarity	0.6667	NPC184658
Remote Similarity	0.6667	NPC37914
Remote Similarity	0.6667	NPC65310
Remote Similarity	0.6667	NPC158282
Remote Similarity	0.6667	NPC327481
Remote Similarity	0.6645	NPC39431
Remote Similarity	0.6642	NPC85511
Remote Similarity	0.6641	NPC95172
Remote Similarity	0.6641	NPC274839
Remote Similarity	0.664	NPC31786
Remote Similarity	0.664	NPC249067
Remote Similarity	0.6639	NPC210529
Remote Similarity	0.6639	NPC160548
Remote Similarity	0.6639	NPC175852
Remote Similarity	0.6639	NPC323164
Remote Similarity	0.6638	NPC322387
Remote Similarity	0.6624	NPC189116
Remote Similarity	0.6622	NPC81026
Remote Similarity	0.6621	NPC249899
Remote Similarity	0.662	NPC244866
Remote Similarity	0.6618	NPC142577
Remote Similarity	0.6618	NPC27581
Remote Similarity	0.6618	NPC160493
Remote Similarity	0.6617	NPC240664
Remote Similarity	0.6615	NPC474584
Remote Similarity	0.6615	NPC128368
Remote Similarity	0.6615	NPC272524
Remote Similarity	0.6614	NPC29883
Remote Similarity	0.6614	NPC211439
Remote Similarity	0.6614	NPC56493
Remote Similarity	0.6614	NPC226699
Remote Similarity	0.66	NPC476444
Remote Similarity	0.6594	NPC117794
Remote Similarity	0.6593	NPC476183
Remote Similarity	0.6591	NPC161304
Remote Similarity	0.6589	NPC319579
Remote Similarity	0.6589	NPC475002
Remote Similarity	0.6589	NPC95126
Remote Similarity	0.6587	NPC269457
Remote Similarity	0.6587	NPC211551
Remote Similarity	0.6587	NPC209632
Remote Similarity	0.6579	NPC146703
Remote Similarity	0.6571	NPC296712
Remote Similarity	0.6571	NPC469666
Remote Similarity	0.6569	NPC472703
Remote Similarity	0.6567	NPC273282
Remote Similarity	0.6567	NPC474890
Remote Similarity	0.6567	NPC161943
Remote Similarity	0.6565	NPC196673
Remote Similarity	0.6565	NPC35850
Remote Similarity	0.6565	NPC276949
Remote Similarity	0.6565	NPC309808
Remote Similarity	0.6562	NPC469636
Remote Similarity	0.6562	NPC476749
Remote Similarity	0.6562	NPC224584
Remote Similarity	0.6562	NPC17417
Remote Similarity	0.6562	NPC10251
Remote Similarity	0.6562	NPC100551
Remote Similarity	0.656	NPC160382
Remote Similarity	0.656	NPC202613
Remote Similarity	0.656	NPC471317
Remote Similarity	0.6554	NPC266741
Remote Similarity	0.6547	NPC472592
Remote Similarity	0.6544	NPC476184
Remote Similarity	0.6544	NPC476281
Remote Similarity	0.6541	NPC83718
Remote Similarity	0.6541	NPC131192
Remote Similarity	0.6541	NPC128825
Remote Similarity	0.6541	NPC239357
Remote Similarity	0.6538	NPC329011
Remote Similarity	0.6538	NPC474314
Remote Similarity	0.6535	NPC191215
Remote Similarity	0.6535	NPC119271
Remote Similarity	0.6535	NPC37622
Remote Similarity	0.6535	NPC30594
Remote Similarity	0.6535	NPC274089
Remote Similarity	0.6535	NPC471447
Remote Similarity	0.6535	NPC6984
Remote Similarity	0.6533	NPC259678
Remote Similarity	0.6532	NPC52472
Remote Similarity	0.6531	NPC33011
Remote Similarity	0.6525	NPC478147
Remote Similarity	0.6525	NPC325651
Remote Similarity	0.6522	NPC472704
Remote Similarity	0.6522	NPC275145
Remote Similarity	0.6519	NPC328459
Remote Similarity	0.6519	NPC90522
Remote Similarity	0.6519	NPC239697
Remote Similarity	0.6515	NPC306740
Remote Similarity	0.6515	NPC33742
Remote Similarity	0.6512	NPC251854
Remote Similarity	0.6512	NPC174099
Remote Similarity	0.6512	NPC196246
Remote Similarity	0.6512	NPC214067
Remote Similarity	0.6512	NPC216122
Remote Similarity	0.6512	NPC158854
Remote Similarity	0.6512	NPC93084
Remote Similarity	0.6508	NPC114594
Remote Similarity	0.6508	NPC329282
Remote Similarity	0.6507	NPC315224
Remote Similarity	0.6507	NPC471316
Remote Similarity	0.6504	NPC322598
Remote Similarity	0.6496	NPC474862
Remote Similarity	0.6493	NPC125252
Remote Similarity	0.6484	NPC141523
Remote Similarity	0.648	NPC45613
Remote Similarity	0.6471	NPC27833
Remote Similarity	0.6471	NPC72977
Remote Similarity	0.6471	NPC80150
Remote Similarity	0.6471	NPC172128

Drug Structure

NPD1362 OpenBabel08211700192D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.4641 4.0000 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 -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 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 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 0.8660 2.5000 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 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 3 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 1 18 -1 M END $$$$

External Identifiers

TTD	DCL000496
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24801580
ChEBI
CAS Number

Drug Properties

Molecular Weight	389.04
ALogP	0.9385
MLogP	2.34
XLogP	2.811
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	75.96
RO5 Violation	0