NPASS drugs

Drug Information

Drug ID:	NPD3598
Drug Name:	Mitiglinide
Molecular Formula:	C19H25NO3
Canonical SMILES:	O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1
Standard InCHIKey:	WPGGHFDDFPHPOB-BBWFWOEESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3598

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	89
0.1-0.2	553
0.2-0.3	1802
0.3-0.4	6802
0.4-0.5	17047
0.5-0.6	3976
0.6-0.7	545
0.7-0.8	76
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	0.7661	NPC84281
Intermediate Similarity	0.7661	NPC291027
Intermediate Similarity	0.7661	NPC317474
Intermediate Similarity	0.7661	NPC169485
Intermediate Similarity	0.7661	NPC213126
Intermediate Similarity	0.7607	NPC158854
Intermediate Similarity	0.7438	NPC33742
Intermediate Similarity	0.7368	NPC49577
Intermediate Similarity	0.7368	NPC90194
Intermediate Similarity	0.7368	NPC76785
Intermediate Similarity	0.7368	NPC118099
Intermediate Similarity	0.7368	NPC260045
Intermediate Similarity	0.7368	NPC474811
Intermediate Similarity	0.7368	NPC151706
Intermediate Similarity	0.7368	NPC476102
Intermediate Similarity	0.7368	NPC9687
Intermediate Similarity	0.7368	NPC79465
Intermediate Similarity	0.7368	NPC474855
Intermediate Similarity	0.7368	NPC273907
Intermediate Similarity	0.7368	NPC475318
Intermediate Similarity	0.7368	NPC475598
Intermediate Similarity	0.7368	NPC293377
Intermediate Similarity	0.7368	NPC474787
Intermediate Similarity	0.7355	NPC276949
Intermediate Similarity	0.7355	NPC35850
Intermediate Similarity	0.735	NPC45033
Intermediate Similarity	0.7345	NPC322598
Intermediate Similarity	0.7333	NPC44830
Intermediate Similarity	0.7317	NPC14672
Intermediate Similarity	0.7317	NPC285926
Intermediate Similarity	0.7317	NPC315276
Intermediate Similarity	0.7308	NPC473322
Intermediate Similarity	0.7258	NPC470545
Intermediate Similarity	0.7252	NPC69496
Intermediate Similarity	0.7232	NPC256452
Intermediate Similarity	0.7226	NPC161069
Intermediate Similarity	0.7222	NPC200964
Intermediate Similarity	0.7203	NPC191215
Intermediate Similarity	0.7203	NPC274089
Intermediate Similarity	0.72	NPC470546
Intermediate Similarity	0.7197	NPC255447
Intermediate Similarity	0.7177	NPC470544
Intermediate Similarity	0.7174	NPC471516
Intermediate Similarity	0.7143	NPC55529
Intermediate Similarity	0.713	NPC12730
Intermediate Similarity	0.7119	NPC67043
Intermediate Similarity	0.7119	NPC473418
Intermediate Similarity	0.7107	NPC313981
Intermediate Similarity	0.7107	NPC319579
Intermediate Similarity	0.7105	NPC10781
Intermediate Similarity	0.7105	NPC293628
Intermediate Similarity	0.7105	NPC122493
Intermediate Similarity	0.7105	NPC324569
Intermediate Similarity	0.7097	NPC473573
Intermediate Similarity	0.709	NPC233910
Intermediate Similarity	0.709	NPC245836
Intermediate Similarity	0.7077	NPC474847
Intermediate Similarity	0.7069	NPC225079
Intermediate Similarity	0.7069	NPC264728
Intermediate Similarity	0.7069	NPC128248
Intermediate Similarity	0.7069	NPC133809
Intermediate Similarity	0.7069	NPC136810
Intermediate Similarity	0.7064	NPC322387
Intermediate Similarity	0.7054	NPC6975
Intermediate Similarity	0.7048	NPC127343
Intermediate Similarity	0.7031	NPC71684
Intermediate Similarity	0.7029	NPC269398
Intermediate Similarity	0.7029	NPC263493
Intermediate Similarity	0.7027	NPC84288
Intermediate Similarity	0.7027	NPC274455
Intermediate Similarity	0.7027	NPC86670
Intermediate Similarity	0.7027	NPC70940
Intermediate Similarity	0.7023	NPC65310
Intermediate Similarity	0.7021	NPC138775
Intermediate Similarity	0.7	NPC222466
Intermediate Similarity	0.7	NPC209509
Remote Similarity	0.6992	NPC200589
Remote Similarity	0.6991	NPC474974
Remote Similarity	0.697	NPC152850
Remote Similarity	0.697	NPC105114
Remote Similarity	0.697	NPC71933
Remote Similarity	0.697	NPC239990
Remote Similarity	0.697	NPC89923
Remote Similarity	0.6963	NPC313663
Remote Similarity	0.6949	NPC164859
Remote Similarity	0.6947	NPC101719
Remote Similarity	0.693	NPC172925
Remote Similarity	0.6929	NPC476978
Remote Similarity	0.6923	NPC175726
Remote Similarity	0.6923	NPC474082
Remote Similarity	0.6917	NPC130898
Remote Similarity	0.6917	NPC111428
Remote Similarity	0.6917	NPC213969
Remote Similarity	0.6917	NPC165726
Remote Similarity	0.6917	NPC474973
Remote Similarity	0.6917	NPC474804
Remote Similarity	0.6906	NPC150712
Remote Similarity	0.6899	NPC202521
Remote Similarity	0.6897	NPC122590
Remote Similarity	0.6897	NPC120393
Remote Similarity	0.6894	NPC136453
Remote Similarity	0.6891	NPC329282
Remote Similarity	0.6884	NPC132636
Remote Similarity	0.6879	NPC5620
Remote Similarity	0.687	NPC469893
Remote Similarity	0.6855	NPC474584
Remote Similarity	0.6852	NPC285773
Remote Similarity	0.6842	NPC71140
Remote Similarity	0.6833	NPC476198
Remote Similarity	0.6833	NPC143516
Remote Similarity	0.6828	NPC162104
Remote Similarity	0.6822	NPC478016
Remote Similarity	0.6822	NPC478014
Remote Similarity	0.6822	NPC478015
Remote Similarity	0.6822	NPC476990
Remote Similarity	0.6815	NPC157311
Remote Similarity	0.6814	NPC86987
Remote Similarity	0.6812	NPC471264
Remote Similarity	0.6812	NPC471265
Remote Similarity	0.681	NPC226041
Remote Similarity	0.681	NPC469890
Remote Similarity	0.681	NPC469891
Remote Similarity	0.681	NPC469892
Remote Similarity	0.681	NPC472258
Remote Similarity	0.681	NPC477767
Remote Similarity	0.6807	NPC471317
Remote Similarity	0.6806	NPC2501
Remote Similarity	0.6786	NPC315051
Remote Similarity	0.6783	NPC329761
Remote Similarity	0.6783	NPC225648
Remote Similarity	0.6777	NPC94751
Remote Similarity	0.6777	NPC327481
Remote Similarity	0.6777	NPC244933
Remote Similarity	0.6777	NPC142326
Remote Similarity	0.6777	NPC85560
Remote Similarity	0.6774	NPC329011
Remote Similarity	0.6765	NPC8761
Remote Similarity	0.6765	NPC44805
Remote Similarity	0.6763	NPC178662
Remote Similarity	0.6763	NPC92784
Remote Similarity	0.6763	NPC470884
Remote Similarity	0.6763	NPC98424
Remote Similarity	0.6763	NPC476133
Remote Similarity	0.6757	NPC17497
Remote Similarity	0.6757	NPC305602
Remote Similarity	0.6754	NPC323164
Remote Similarity	0.675	NPC19136
Remote Similarity	0.6727	NPC95965
Remote Similarity	0.6723	NPC475978
Remote Similarity	0.6723	NPC474820
Remote Similarity	0.6718	NPC252878
Remote Similarity	0.6713	NPC262077
Remote Similarity	0.6696	NPC329064
Remote Similarity	0.6696	NPC325441
Remote Similarity	0.6695	NPC221825
Remote Similarity	0.6694	NPC167336
Remote Similarity	0.6693	NPC188010
Remote Similarity	0.6692	NPC80150
Remote Similarity	0.6691	NPC130309
Remote Similarity	0.6691	NPC127741
Remote Similarity	0.6691	NPC120251
Remote Similarity	0.669	NPC129666
Remote Similarity	0.669	NPC52748
Remote Similarity	0.6667	NPC248283
Remote Similarity	0.6667	NPC220698
Remote Similarity	0.6667	NPC46427
Remote Similarity	0.6667	NPC187725
Remote Similarity	0.6667	NPC329556
Remote Similarity	0.6667	NPC141607
Remote Similarity	0.6667	NPC145113
Remote Similarity	0.6667	NPC310467
Remote Similarity	0.6643	NPC316906
Remote Similarity	0.6643	NPC322878
Remote Similarity	0.6642	NPC257390
Remote Similarity	0.6642	NPC246913
Remote Similarity	0.6642	NPC473962
Remote Similarity	0.6642	NPC477937
Remote Similarity	0.6641	NPC239357
Remote Similarity	0.6639	NPC94487
Remote Similarity	0.6637	NPC9822
Remote Similarity	0.662	NPC139326
Remote Similarity	0.662	NPC57976
Remote Similarity	0.6619	NPC473360
Remote Similarity	0.6618	NPC300315
Remote Similarity	0.6617	NPC285394
Remote Similarity	0.661	NPC271475
Remote Similarity	0.6596	NPC239762
Remote Similarity	0.6596	NPC163392
Remote Similarity	0.6591	NPC26285
Remote Similarity	0.6589	NPC169328
Remote Similarity	0.6585	NPC21929
Remote Similarity	0.6581	NPC261947
Remote Similarity	0.6579	NPC258627
Remote Similarity	0.6579	NPC172128
Remote Similarity	0.6577	NPC469903
Remote Similarity	0.6571	NPC109580
Remote Similarity	0.6569	NPC183722
Remote Similarity	0.6567	NPC79698
Remote Similarity	0.6567	NPC47667
Remote Similarity	0.6565	NPC190663

Drug Structure

NPD3598 OpenBabel08211703112D 24 26 0 0 1 0 0 0 0 0999 V2000 4.2024 -2.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -2.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 -1.5154 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -0.6494 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 2.7024 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 2.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 1.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 15 8 1 6 0 0 0 15 16 1 0 0 0 0 16 9 1 6 0 0 0 17 10 1 1 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000917
DrugBank	DB01252
ChEMBL	CHEMBL471498
IUPHAR/BPS
PharmaGKB	PA164748124
KEGG Drug	D01854
PubChem CID	121891
ChEBI	135349
CAS Number	145375-43-5

Drug Properties

Molecular Weight	315.18
ALogP	-1.3171
MLogP	3.11
XLogP	4.889
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	57.61
RO5 Violation	0