NPASS drugs

Drug Information

Drug ID:	NPD7137
Drug Name:	AR-102 (prostaglandin analog, glaucoma), Aerie
Molecular Formula:	C28H42O8S
Canonical SMILES:	OCC(COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@H]([C@@H]1CC[C@H](c1cc2c(s1)cccc2)O)O)(CO)CO
Standard InCHI:	InChI=1S/C28H42O8S/c29-15-28(16-30,17-31)18-36-27(35)10-4-2-1-3-8-20-21(24(34)14-23(20)33)11-12-22(32)26-13-19-7-5-6-9-25(19)37-26/h5-7,9,13,20-24,29-34H,1-4,8,10-12,14-18H2/t20-,21-,22-,23+,24-/m1/s1
Standard InCHIKey:	UCGXLCPNFJKWEF-ZSXJVMONSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7137

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	181
0.1-0.2	843
0.2-0.3	1766
0.3-0.4	5020
0.4-0.5	12099
0.5-0.6	10170
0.6-0.7	798
0.7-0.8	13
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	0.7365	NPC200154
Intermediate Similarity	0.7297	NPC311492
Intermediate Similarity	0.7297	NPC28836
Intermediate Similarity	0.7279	NPC239358
Intermediate Similarity	0.7279	NPC233692
Intermediate Similarity	0.723	NPC472248
Intermediate Similarity	0.7219	NPC473301
Intermediate Similarity	0.72	NPC202729
Intermediate Similarity	0.7162	NPC233860
Intermediate Similarity	0.7152	NPC27721
Intermediate Similarity	0.7143	NPC475508
Intermediate Similarity	0.7124	NPC242355
Intermediate Similarity	0.705	NPC210531
Remote Similarity	0.6954	NPC298547
Remote Similarity	0.6954	NPC324898
Remote Similarity	0.6954	NPC134937
Remote Similarity	0.694	NPC321670
Remote Similarity	0.6939	NPC477365
Remote Similarity	0.6928	NPC205305
Remote Similarity	0.6928	NPC327511
Remote Similarity	0.6923	NPC153214
Remote Similarity	0.6913	NPC272946
Remote Similarity	0.6908	NPC232888
Remote Similarity	0.6908	NPC477367
Remote Similarity	0.6908	NPC149401
Remote Similarity	0.6908	NPC279637
Remote Similarity	0.6892	NPC477370
Remote Similarity	0.6883	NPC53361
Remote Similarity	0.6883	NPC121268
Remote Similarity	0.6871	NPC79608
Remote Similarity	0.6871	NPC477366
Remote Similarity	0.6857	NPC32356
Remote Similarity	0.6842	NPC477368
Remote Similarity	0.6842	NPC153617
Remote Similarity	0.6824	NPC472706
Remote Similarity	0.6795	NPC475413
Remote Similarity	0.6795	NPC474303
Remote Similarity	0.6795	NPC473497
Remote Similarity	0.6792	NPC170668
Remote Similarity	0.6781	NPC108286
Remote Similarity	0.6776	NPC477364
Remote Similarity	0.6774	NPC9905
Remote Similarity	0.6757	NPC476033
Remote Similarity	0.6757	NPC477363
Remote Similarity	0.675	NPC205389
Remote Similarity	0.6736	NPC472708
Remote Similarity	0.6735	NPC477362
Remote Similarity	0.6735	NPC138798
Remote Similarity	0.6733	NPC37968
Remote Similarity	0.6732	NPC472250
Remote Similarity	0.6732	NPC477359
Remote Similarity	0.6731	NPC87934
Remote Similarity	0.6731	NPC251294
Remote Similarity	0.6731	NPC162613
Remote Similarity	0.673	NPC194938
Remote Similarity	0.6726	NPC145990
Remote Similarity	0.6713	NPC325295
Remote Similarity	0.6713	NPC76308
Remote Similarity	0.6711	NPC477357
Remote Similarity	0.671	NPC243893
Remote Similarity	0.671	NPC262324
Remote Similarity	0.6709	NPC45307
Remote Similarity	0.6688	NPC187566
Remote Similarity	0.6688	NPC290833
Remote Similarity	0.6688	NPC475262
Remote Similarity	0.6688	NPC79699
Remote Similarity	0.6688	NPC265459
Remote Similarity	0.6688	NPC471864
Remote Similarity	0.6688	NPC472247
Remote Similarity	0.6688	NPC270364
Remote Similarity	0.6687	NPC240115
Remote Similarity	0.6667	NPC232583
Remote Similarity	0.6667	NPC120728
Remote Similarity	0.6667	NPC477097
Remote Similarity	0.6667	NPC25484
Remote Similarity	0.6667	NPC276652
Remote Similarity	0.6667	NPC477099
Remote Similarity	0.6667	NPC477101
Remote Similarity	0.6646	NPC192658
Remote Similarity	0.6646	NPC477098
Remote Similarity	0.6646	NPC477100
Remote Similarity	0.6645	NPC194769
Remote Similarity	0.6645	NPC72915
Remote Similarity	0.6645	NPC285221
Remote Similarity	0.6644	NPC470816
Remote Similarity	0.6625	NPC478264
Remote Similarity	0.6624	NPC475660
Remote Similarity	0.6624	NPC79921
Remote Similarity	0.6604	NPC191387
Remote Similarity	0.6604	NPC131966
Remote Similarity	0.6603	NPC86772
Remote Similarity	0.6585	NPC35097
Remote Similarity	0.6584	NPC312393
Remote Similarity	0.6584	NPC478263
Remote Similarity	0.6582	NPC266374
Remote Similarity	0.6582	NPC473654
Remote Similarity	0.6579	NPC42234
Remote Similarity	0.6579	NPC475452
Remote Similarity	0.6579	NPC82712
Remote Similarity	0.6579	NPC475671
Remote Similarity	0.6575	NPC470585
Remote Similarity	0.6573	NPC9274
Remote Similarity	0.6562	NPC34943
Remote Similarity	0.6561	NPC272523
Remote Similarity	0.6561	NPC325805
Remote Similarity	0.6556	NPC472707
Remote Similarity	0.6554	NPC273336
Remote Similarity	0.6554	NPC472703
Remote Similarity	0.6554	NPC469927
Remote Similarity	0.6554	NPC182333
Remote Similarity	0.6549	NPC87069
Remote Similarity	0.6533	NPC275576
Remote Similarity	0.6524	NPC161955
Remote Similarity	0.6522	NPC92867
Remote Similarity	0.6522	NPC311825
Remote Similarity	0.6522	NPC125882
Remote Similarity	0.6522	NPC25043
Remote Similarity	0.6522	NPC134131
Remote Similarity	0.6519	NPC90614
Remote Similarity	0.6519	NPC473440
Remote Similarity	0.6516	NPC48929
Remote Similarity	0.6516	NPC470143
Remote Similarity	0.6516	NPC322503
Remote Similarity	0.651	NPC77691
Remote Similarity	0.651	NPC472704
Remote Similarity	0.651	NPC8990
Remote Similarity	0.65	NPC95449
Remote Similarity	0.65	NPC82467
Remote Similarity	0.65	NPC163087
Remote Similarity	0.6496	NPC19136
Remote Similarity	0.6494	NPC477360
Remote Similarity	0.649	NPC169913
Remote Similarity	0.6486	NPC369
Remote Similarity	0.6486	NPC293831
Remote Similarity	0.6485	NPC117346
Remote Similarity	0.6485	NPC240592
Remote Similarity	0.6485	NPC85059
Remote Similarity	0.6481	NPC20255
Remote Similarity	0.6478	NPC325078
Remote Similarity	0.6478	NPC41481
Remote Similarity	0.6478	NPC97947
Remote Similarity	0.6478	NPC27377
Remote Similarity	0.6478	NPC291599
Remote Similarity	0.6478	NPC118080
Remote Similarity	0.6478	NPC472576
Remote Similarity	0.6478	NPC87448
Remote Similarity	0.6471	NPC122504
Remote Similarity	0.6471	NPC214246
Remote Similarity	0.6471	NPC3450
Remote Similarity	0.6467	NPC475082
Remote Similarity	0.6467	NPC477369
Remote Similarity	0.6463	NPC125033
Remote Similarity	0.6463	NPC133302
Remote Similarity	0.6463	NPC234337
Remote Similarity	0.6463	NPC183339
Remote Similarity	0.6463	NPC133389
Remote Similarity	0.646	NPC241951
Remote Similarity	0.646	NPC186296
Remote Similarity	0.646	NPC470152
Remote Similarity	0.646	NPC475759
Remote Similarity	0.6456	NPC308976
Remote Similarity	0.6456	NPC156393
Remote Similarity	0.6456	NPC170718
Remote Similarity	0.6452	NPC159811
Remote Similarity	0.6446	NPC471135
Remote Similarity	0.6442	NPC327031
Remote Similarity	0.6442	NPC473760
Remote Similarity	0.6442	NPC473147
Remote Similarity	0.6434	NPC307651
Remote Similarity	0.6433	NPC217673
Remote Similarity	0.6433	NPC472374
Remote Similarity	0.6433	NPC472372
Remote Similarity	0.6433	NPC52523
Remote Similarity	0.6433	NPC477358
Remote Similarity	0.6429	NPC318447
Remote Similarity	0.6429	NPC469511
Remote Similarity	0.6429	NPC322048
Remote Similarity	0.6424	NPC9180
Remote Similarity	0.6424	NPC96599
Remote Similarity	0.6424	NPC100402
Remote Similarity	0.6424	NPC96308
Remote Similarity	0.6423	NPC160382
Remote Similarity	0.642	NPC158663
Remote Similarity	0.642	NPC171525
Remote Similarity	0.642	NPC200471
Remote Similarity	0.642	NPC96903
Remote Similarity	0.642	NPC476973
Remote Similarity	0.642	NPC184817
Remote Similarity	0.642	NPC472556
Remote Similarity	0.642	NPC469349
Remote Similarity	0.642	NPC472568
Remote Similarity	0.642	NPC470159
Remote Similarity	0.642	NPC473088
Remote Similarity	0.642	NPC70403
Remote Similarity	0.642	NPC470157
Remote Similarity	0.642	NPC472575
Remote Similarity	0.642	NPC472571
Remote Similarity	0.642	NPC472572
Remote Similarity	0.642	NPC202391
Remote Similarity	0.642	NPC471104

Drug Structure

NPD7137 OpenBabel08211711362D 43 45 0 0 1 0 0 0 0 0999 V2000 -6.8987 -1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5897 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2296 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2588 0.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 -4.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6211 4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3610 5.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7190 4.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9791 3.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 -2.6456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5878 -2.5411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7902 -3.6237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1810 -3.4546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6189 2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6700 4.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3642 4.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0302 6.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 5.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 -4.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -3.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5971 1.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 2.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1563 3.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7211 7.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 6.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5128 -3.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -4.6136 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 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 19 2 0 0 0 0 9 25 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 13 19 1 0 0 0 0 13 26 2 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 28 1 0 0 0 0 16 30 1 0 0 0 0 17 28 1 0 0 0 0 17 31 1 0 0 0 0 18 28 1 0 0 0 0 18 36 1 0 0 0 0 19 25 1 0 0 0 0 20 8 1 6 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 11 1 1 0 0 0 21 24 1 0 0 0 0 22 12 1 1 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 6 0 0 0 24 34 1 6 0 0 0 25 37 1 0 0 0 0 26 37 1 0 0 0 0 27 35 2 0 0 0 0 27 36 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007027
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	538.26
ALogP	-4.5311
MLogP	3.55
XLogP	2.724
HDA	8
HBD	6
Rotatable Bonds	23
TPSA	175.92
RO5 Violation	2