NPASS drugs

Drug Information

Drug ID:	NPD7498
Drug Name:	Teglarinad Chloride
Molecular Formula:	C30H42ClN5O8.ClH
Canonical SMILES:	COCCOCCOCCOCCOC(=O)OCn1ccc(=NC(=NCCCCCCOc2ccc(cc2)Cl)NC#N)cc1.Cl
Standard InCHI:	InChI=1S/C30H42ClN5O8.ClH/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28;/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34);1H
Standard InCHIKey:	DAHMXVAETAAQOZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7498

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	145
0.1-0.2	2194
0.2-0.3	9675
0.3-0.4	5201
0.4-0.5	12073
0.5-0.6	1544
0.6-0.7	58
0.7-0.8	0
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
Remote Similarity	0.6748	NPC473874
Remote Similarity	0.6478	NPC274732
Remote Similarity	0.6402	NPC212850
Remote Similarity	0.6402	NPC189724
Remote Similarity	0.6402	NPC83289
Remote Similarity	0.6382	NPC256369
Remote Similarity	0.6375	NPC471953
Remote Similarity	0.6364	NPC195814
Remote Similarity	0.6358	NPC161768
Remote Similarity	0.6319	NPC181905
Remote Similarity	0.6276	NPC41594
Remote Similarity	0.6257	NPC269383
Remote Similarity	0.6257	NPC151030
Remote Similarity	0.625	NPC247298
Remote Similarity	0.6241	NPC313918
Remote Similarity	0.6234	NPC263835
Remote Similarity	0.6176	NPC245974
Remote Similarity	0.6159	NPC13826
Remote Similarity	0.6159	NPC209195
Remote Similarity	0.6149	NPC473987
Remote Similarity	0.6124	NPC475998
Remote Similarity	0.6118	NPC303370
Remote Similarity	0.6114	NPC197741
Remote Similarity	0.6114	NPC18249
Remote Similarity	0.6114	NPC187028
Remote Similarity	0.6114	NPC10221
Remote Similarity	0.6114	NPC140915
Remote Similarity	0.6114	NPC305700
Remote Similarity	0.6111	NPC208280
Remote Similarity	0.6108	NPC271958
Remote Similarity	0.6108	NPC134413
Remote Similarity	0.6108	NPC45112
Remote Similarity	0.6108	NPC263507
Remote Similarity	0.6107	NPC95977
Remote Similarity	0.6104	NPC204617
Remote Similarity	0.6099	NPC49315
Remote Similarity	0.6098	NPC274441
Remote Similarity	0.609	NPC83279
Remote Similarity	0.6087	NPC471321
Remote Similarity	0.6087	NPC471306
Remote Similarity	0.6085	NPC232872
Remote Similarity	0.6078	NPC258992
Remote Similarity	0.6076	NPC315632
Remote Similarity	0.6074	NPC470392
Remote Similarity	0.6074	NPC208022
Remote Similarity	0.6069	NPC114659
Remote Similarity	0.6069	NPC139699
Remote Similarity	0.605	NPC219350
Remote Similarity	0.605	NPC194699
Remote Similarity	0.6049	NPC196026
Remote Similarity	0.6049	NPC470706
Remote Similarity	0.6049	NPC200555
Remote Similarity	0.6023	NPC292003
Remote Similarity	0.6023	NPC56635
Remote Similarity	0.6	NPC282477
Remote Similarity	0.6	NPC284855
Remote Similarity	0.6	NPC63628
Remote Similarity	0.6	NPC178466
Remote Similarity	0.5988	NPC132771
Remote Similarity	0.5976	NPC97870
Remote Similarity	0.5976	NPC307123
Remote Similarity	0.5976	NPC247018
Remote Similarity	0.5975	NPC255253
Remote Similarity	0.5965	NPC97004
Remote Similarity	0.5965	NPC136951
Remote Similarity	0.5965	NPC161155
Remote Similarity	0.5964	NPC237227
Remote Similarity	0.5963	NPC251466
Remote Similarity	0.5957	NPC86678
Remote Similarity	0.5943	NPC13397
Remote Similarity	0.5939	NPC297584
Remote Similarity	0.5939	NPC66643
Remote Similarity	0.5932	NPC112766
Remote Similarity	0.5931	NPC326333
Remote Similarity	0.5931	NPC469442
Remote Similarity	0.5931	NPC277306
Remote Similarity	0.593	NPC473769
Remote Similarity	0.593	NPC313414
Remote Similarity	0.593	NPC97282
Remote Similarity	0.5926	NPC291449
Remote Similarity	0.5926	NPC41331
Remote Similarity	0.5904	NPC473463
Remote Similarity	0.5901	NPC246133
Remote Similarity	0.5901	NPC182147
Remote Similarity	0.5901	NPC207541
Remote Similarity	0.5901	NPC71105
Remote Similarity	0.5901	NPC152186
Remote Similarity	0.5901	NPC170583
Remote Similarity	0.5892	NPC227778
Remote Similarity	0.589	NPC469977
Remote Similarity	0.5889	NPC22014
Remote Similarity	0.5882	NPC26524
Remote Similarity	0.5875	NPC328267
Remote Similarity	0.5874	NPC25539
Remote Similarity	0.5874	NPC326027
Remote Similarity	0.5868	NPC138365
Remote Similarity	0.5864	NPC156944
Remote Similarity	0.5858	NPC36434
Remote Similarity	0.5855	NPC166837
Remote Similarity	0.5843	NPC207675
Remote Similarity	0.5843	NPC212699
Remote Similarity	0.5839	NPC300955
Remote Similarity	0.5833	NPC19023
Remote Similarity	0.5833	NPC323948
Remote Similarity	0.5829	NPC76412
Remote Similarity	0.5828	NPC157740
Remote Similarity	0.5828	NPC99798
Remote Similarity	0.5828	NPC186898
Remote Similarity	0.5824	NPC298821
Remote Similarity	0.5824	NPC254700
Remote Similarity	0.5814	NPC142803
Remote Similarity	0.5813	NPC151237
Remote Similarity	0.581	NPC70549
Remote Similarity	0.5808	NPC29650
Remote Similarity	0.5802	NPC136112
Remote Similarity	0.5802	NPC141739
Remote Similarity	0.5802	NPC320242
Remote Similarity	0.5793	NPC147247
Remote Similarity	0.5793	NPC246974
Remote Similarity	0.5789	NPC123761
Remote Similarity	0.5779	NPC264782
Remote Similarity	0.5776	NPC211218
Remote Similarity	0.5772	NPC17537
Remote Similarity	0.5767	NPC301713
Remote Similarity	0.5762	NPC146530
Remote Similarity	0.5759	NPC43275
Remote Similarity	0.5758	NPC35961
Remote Similarity	0.5758	NPC195749
Remote Similarity	0.5758	NPC52029
Remote Similarity	0.5754	NPC233926
Remote Similarity	0.5754	NPC156311
Remote Similarity	0.5753	NPC132725
Remote Similarity	0.5749	NPC273984
Remote Similarity	0.5747	NPC9373
Remote Similarity	0.5745	NPC143450
Remote Similarity	0.5741	NPC62101
Remote Similarity	0.5741	NPC95733
Remote Similarity	0.5732	NPC251571
Remote Similarity	0.5732	NPC191302
Remote Similarity	0.5731	NPC168861
Remote Similarity	0.573	NPC474852
Remote Similarity	0.5723	NPC53596
Remote Similarity	0.5723	NPC289330
Remote Similarity	0.5723	NPC471308
Remote Similarity	0.5723	NPC135349
Remote Similarity	0.5723	NPC160120
Remote Similarity	0.5723	NPC41801
Remote Similarity	0.5723	NPC17388
Remote Similarity	0.5723	NPC78530
Remote Similarity	0.5714	NPC90577
Remote Similarity	0.5707	NPC314861
Remote Similarity	0.5706	NPC258222
Remote Similarity	0.5705	NPC37302
Remote Similarity	0.5704	NPC318429
Remote Similarity	0.5698	NPC204546
Remote Similarity	0.5697	NPC155838
Remote Similarity	0.5696	NPC228907
Remote Similarity	0.5689	NPC214869
Remote Similarity	0.5682	NPC476743
Remote Similarity	0.568	NPC6570
Remote Similarity	0.5676	NPC186617
Remote Similarity	0.5674	NPC47672
Remote Similarity	0.5672	NPC469443
Remote Similarity	0.5663	NPC295970
Remote Similarity	0.5654	NPC314025
Remote Similarity	0.5652	NPC57751
Remote Similarity	0.565	NPC476744
Remote Similarity	0.5648	NPC315542
Remote Similarity	0.5645	NPC471568
Remote Similarity	0.5645	NPC196091
Remote Similarity	0.5645	NPC473693
Remote Similarity	0.5642	NPC474560
Remote Similarity	0.5641	NPC142319
Remote Similarity	0.564	NPC477837
Remote Similarity	0.564	NPC477838
Remote Similarity	0.5636	NPC153990
Remote Similarity	0.5636	NPC198798
Remote Similarity	0.5632	NPC470472
Remote Similarity	0.5629	NPC114102
Remote Similarity	0.5629	NPC476570
Remote Similarity	0.5625	NPC314213
Remote Similarity	0.5625	NPC314656
Remote Similarity	0.5622	NPC238430
Remote Similarity	0.5621	NPC303993
Remote Similarity	0.5618	NPC182119
Remote Similarity	0.5617	NPC298486
Remote Similarity	0.5617	NPC471314
Remote Similarity	0.5617	NPC471315
Remote Similarity	0.5617	NPC27198
Remote Similarity	0.5614	NPC231163
Remote Similarity	0.5614	NPC312770
Remote Similarity	0.5614	NPC220923
Remote Similarity	0.5614	NPC470470
Remote Similarity	0.5614	NPC204848
Remote Similarity	0.5614	NPC41473
Remote Similarity	0.5614	NPC470707
Remote Similarity	0.5614	NPC318591
Remote Similarity	0.5614	NPC214988
Remote Similarity	0.5614	NPC14600
Remote Similarity	0.5614	NPC160607

Drug Structure

NPD7498 OpenBabel08211712022D 46 46 0 0 0 0 0 0 0 0999 V2000 27.3468 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 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 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4808 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6147 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8827 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0167 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2846 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4186 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6865 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8205 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3468 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7487 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1506 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5526 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -14.0672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 26 2 0 0 0 0 7 9 2 0 0 0 0 7 26 1 0 0 0 0 8 28 2 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 33 1 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 24 32 3 0 0 0 0 24 34 1 0 0 0 0 25 36 1 0 0 0 0 25 44 1 0 0 0 0 26 31 1 0 0 0 0 27 35 2 0 0 0 0 28 42 1 0 0 0 0 29 33 2 3 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 37 2 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 34 46 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	635.27
ALogP	-1.6006
MLogP	3.22
XLogP	3.534
HDA	12
HBD	1
Rotatable Bonds	28
TPSA	145.46
RO5 Violation	2