NPASS drugs

Drug Information

Drug ID:	NPD7199
Drug Name:	Enrasentan
Molecular Formula:	C29H30O8
Canonical SMILES:	CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCCO)OC
Standard InCHI:	InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
Standard InCHIKey:	GLCKXJLCYIJMRB-UPRLRBBYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7199

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	273
0.1-0.2	1108
0.2-0.3	2180
0.3-0.4	4455
0.4-0.5	7467
0.5-0.6	4159
0.6-0.7	4191
0.7-0.8	6356
0.8-0.85	602
0.85-0.9	97
0.9-0.95	2
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	0.9146	NPC107739
High Similarity	0.9091	NPC23593
High Similarity	0.8982	NPC236089
High Similarity	0.8976	NPC263955
High Similarity	0.8951	NPC222531
High Similarity	0.8938	NPC119910
High Similarity	0.8938	NPC96593
High Similarity	0.8931	NPC163527
High Similarity	0.8931	NPC19947
High Similarity	0.8931	NPC181168
High Similarity	0.8931	NPC115281
High Similarity	0.8931	NPC207584
High Similarity	0.8922	NPC29587
High Similarity	0.8882	NPC115624
High Similarity	0.8882	NPC288149
High Similarity	0.8868	NPC237946
High Similarity	0.8868	NPC32373
High Similarity	0.8861	NPC273578
High Similarity	0.8846	NPC149505
High Similarity	0.882	NPC150943
High Similarity	0.882	NPC91634
High Similarity	0.882	NPC268718
High Similarity	0.8797	NPC245948
High Similarity	0.8765	NPC152424
High Similarity	0.8765	NPC100465
High Similarity	0.8742	NPC30009
High Similarity	0.8742	NPC103197
High Similarity	0.8727	NPC79322
High Similarity	0.8718	NPC304821
High Similarity	0.8671	NPC13985
High Similarity	0.8671	NPC210642
High Similarity	0.8667	NPC475621
High Similarity	0.8667	NPC320471
High Similarity	0.8667	NPC83049
High Similarity	0.8667	NPC118162
High Similarity	0.8662	NPC474965
High Similarity	0.8662	NPC477695
High Similarity	0.8662	NPC293757
High Similarity	0.8662	NPC145569
High Similarity	0.8662	NPC668
High Similarity	0.8662	NPC477698
High Similarity	0.8662	NPC174512
High Similarity	0.8662	NPC216223
High Similarity	0.8659	NPC14294
High Similarity	0.8659	NPC116759
High Similarity	0.8654	NPC304687
High Similarity	0.8654	NPC80230
High Similarity	0.8654	NPC101755
High Similarity	0.8654	NPC104024
High Similarity	0.8654	NPC65574
High Similarity	0.8642	NPC209473
High Similarity	0.8634	NPC165483
High Similarity	0.8625	NPC473425
High Similarity	0.8623	NPC477883
High Similarity	0.8616	NPC302610
High Similarity	0.8616	NPC56184
High Similarity	0.8614	NPC311912
High Similarity	0.8608	NPC158635
High Similarity	0.8608	NPC24425
High Similarity	0.8608	NPC229882
High Similarity	0.8589	NPC310399
High Similarity	0.8589	NPC474770
High Similarity	0.8589	NPC73422
High Similarity	0.8571	NPC222665
High Similarity	0.8571	NPC238834
High Similarity	0.8571	NPC164152
High Similarity	0.8571	NPC271755
High Similarity	0.8571	NPC176586
High Similarity	0.8571	NPC40237
High Similarity	0.8571	NPC210354
High Similarity	0.8571	NPC254071
High Similarity	0.8571	NPC151423
High Similarity	0.8571	NPC149502
High Similarity	0.8563	NPC88557
High Similarity	0.8562	NPC178574
High Similarity	0.8562	NPC65591
High Similarity	0.8554	NPC306475
High Similarity	0.8553	NPC164082
High Similarity	0.8553	NPC477700
High Similarity	0.8553	NPC303519
High Similarity	0.8553	NPC474975
High Similarity	0.8544	NPC262455
High Similarity	0.8544	NPC177476
High Similarity	0.8537	NPC258322
High Similarity	0.8537	NPC109061
High Similarity	0.8537	NPC191352
High Similarity	0.8537	NPC90336
High Similarity	0.8529	NPC473713
High Similarity	0.8529	NPC196771
High Similarity	0.8528	NPC329743
High Similarity	0.8528	NPC241600
High Similarity	0.8528	NPC173726
High Similarity	0.8521	NPC477881
High Similarity	0.8519	NPC29727
High Similarity	0.8519	NPC189730
High Similarity	0.8512	NPC91043
High Similarity	0.8509	NPC136757
High Similarity	0.8503	NPC185498
High Similarity	0.85	NPC477699
Intermediate Similarity	0.8494	NPC477884
Intermediate Similarity	0.8491	NPC473989
Intermediate Similarity	0.8481	NPC316676
Intermediate Similarity	0.8481	NPC262804
Intermediate Similarity	0.8481	NPC40654
Intermediate Similarity	0.8481	NPC325720
Intermediate Similarity	0.8471	NPC87295
Intermediate Similarity	0.8462	NPC469506
Intermediate Similarity	0.8462	NPC92693
Intermediate Similarity	0.8462	NPC471922
Intermediate Similarity	0.8462	NPC471920
Intermediate Similarity	0.8462	NPC312006
Intermediate Similarity	0.8462	NPC18211
Intermediate Similarity	0.8462	NPC20114
Intermediate Similarity	0.8462	NPC471921
Intermediate Similarity	0.8462	NPC114550
Intermediate Similarity	0.8462	NPC143092
Intermediate Similarity	0.8462	NPC218841
Intermediate Similarity	0.8462	NPC292712
Intermediate Similarity	0.8462	NPC191158
Intermediate Similarity	0.8462	NPC38438
Intermediate Similarity	0.8462	NPC177644
Intermediate Similarity	0.8462	NPC475000
Intermediate Similarity	0.8462	NPC474075
Intermediate Similarity	0.8462	NPC129930
Intermediate Similarity	0.8457	NPC186316
Intermediate Similarity	0.8452	NPC117911
Intermediate Similarity	0.8452	NPC287124
Intermediate Similarity	0.8447	NPC245615
Intermediate Similarity	0.8447	NPC115466
Intermediate Similarity	0.8447	NPC61604
Intermediate Similarity	0.8447	NPC473236
Intermediate Similarity	0.8447	NPC474606
Intermediate Similarity	0.8447	NPC474514
Intermediate Similarity	0.8447	NPC299706
Intermediate Similarity	0.8443	NPC474042
Intermediate Similarity	0.8443	NPC174734
Intermediate Similarity	0.8438	NPC32079
Intermediate Similarity	0.8438	NPC475756
Intermediate Similarity	0.8424	NPC124747
Intermediate Similarity	0.8424	NPC155754
Intermediate Similarity	0.8424	NPC139540
Intermediate Similarity	0.8424	NPC319749
Intermediate Similarity	0.8424	NPC177100
Intermediate Similarity	0.8415	NPC7543
Intermediate Similarity	0.8415	NPC474043
Intermediate Similarity	0.8415	NPC24339
Intermediate Similarity	0.8415	NPC215400
Intermediate Similarity	0.8415	NPC166456
Intermediate Similarity	0.8415	NPC94220
Intermediate Similarity	0.8415	NPC230531
Intermediate Similarity	0.8415	NPC98083
Intermediate Similarity	0.8412	NPC184624
Intermediate Similarity	0.8405	NPC477380
Intermediate Similarity	0.8405	NPC473323
Intermediate Similarity	0.8405	NPC478055
Intermediate Similarity	0.8402	NPC179240
Intermediate Similarity	0.8397	NPC474288
Intermediate Similarity	0.8397	NPC106920
Intermediate Similarity	0.8397	NPC477696
Intermediate Similarity	0.8397	NPC477697
Intermediate Similarity	0.8397	NPC273657
Intermediate Similarity	0.8397	NPC470811
Intermediate Similarity	0.8395	NPC178195
Intermediate Similarity	0.8395	NPC348849
Intermediate Similarity	0.8395	NPC198461
Intermediate Similarity	0.8395	NPC312763
Intermediate Similarity	0.8393	NPC167231
Intermediate Similarity	0.8393	NPC215802
Intermediate Similarity	0.8385	NPC471154
Intermediate Similarity	0.8385	NPC476434
Intermediate Similarity	0.8382	NPC53680
Intermediate Similarity	0.8382	NPC208797
Intermediate Similarity	0.8373	NPC280778
Intermediate Similarity	0.8373	NPC249070
Intermediate Similarity	0.8372	NPC477880
Intermediate Similarity	0.8372	NPC477882
Intermediate Similarity	0.8365	NPC270751
Intermediate Similarity	0.8364	NPC470637
Intermediate Similarity	0.8364	NPC63061
Intermediate Similarity	0.8354	NPC321696
Intermediate Similarity	0.8354	NPC477885
Intermediate Similarity	0.8354	NPC193779
Intermediate Similarity	0.8354	NPC212890
Intermediate Similarity	0.8354	NPC321958
Intermediate Similarity	0.8353	NPC178737
Intermediate Similarity	0.8344	NPC141569
Intermediate Similarity	0.8344	NPC477701
Intermediate Similarity	0.8344	NPC166884
Intermediate Similarity	0.8333	NPC16791
Intermediate Similarity	0.8333	NPC217708
Intermediate Similarity	0.8333	NPC53669
Intermediate Similarity	0.8333	NPC77237
Intermediate Similarity	0.8333	NPC24562
Intermediate Similarity	0.8333	NPC144162
Intermediate Similarity	0.8333	NPC308739
Intermediate Similarity	0.8333	NPC126405
Intermediate Similarity	0.8333	NPC477377
Intermediate Similarity	0.8333	NPC297271
Intermediate Similarity	0.8323	NPC475865
Intermediate Similarity	0.8323	NPC469518

Drug Structure

NPD7199 OpenBabel08211711362D 39 43 0 0 1 0 0 0 0 0999 V2000 1.8894 6.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 2 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 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 3.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 0.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 4.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -2.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 33 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 35 1 0 0 0 0 25 37 1 0 0 0 0 26 17 1 1 0 0 0 26 28 1 0 0 0 0 27 21 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003767
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	506.19
ALogP	-1.7124
MLogP	3.77
XLogP	4.378
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	103.68
RO5 Violation	0