NPASS drugs

Drug Information

Drug ID:	NPD6912
Drug Name:	Latanoprostene Bunod
Molecular Formula:	C27H41NO8
Canonical SMILES:	O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OCCCCON(=O)=O)O
Standard InCHI:	InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1
Standard InCHIKey:	LOVMMUBRQUFEAH-UIEAZXIASA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6912

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	138
0.1-0.2	524
0.2-0.3	1436
0.3-0.4	3844
0.4-0.5	10751
0.5-0.6	12851
0.6-0.7	1272
0.7-0.8	74
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	0.7699	NPC321670
Intermediate Similarity	0.7647	NPC9274
Intermediate Similarity	0.7611	NPC19136
Intermediate Similarity	0.7597	NPC239358
Intermediate Similarity	0.754	NPC477366
Intermediate Similarity	0.7538	NPC472248
Intermediate Similarity	0.7481	NPC28836
Intermediate Similarity	0.7481	NPC311492
Intermediate Similarity	0.748	NPC477365
Intermediate Similarity	0.7462	NPC233692
Intermediate Similarity	0.7462	NPC233860
Intermediate Similarity	0.7434	NPC475978
Intermediate Similarity	0.7434	NPC474820
Intermediate Similarity	0.7424	NPC200154
Intermediate Similarity	0.7422	NPC477370
Intermediate Similarity	0.7405	NPC159811
Intermediate Similarity	0.7402	NPC477363
Intermediate Similarity	0.7381	NPC477362
Intermediate Similarity	0.7368	NPC202729
Intermediate Similarity	0.7364	NPC37968
Intermediate Similarity	0.7345	NPC94487
Intermediate Similarity	0.7344	NPC477357
Intermediate Similarity	0.7328	NPC329705
Intermediate Similarity	0.7328	NPC474111
Intermediate Similarity	0.7313	NPC27721
Intermediate Similarity	0.7302	NPC108286
Intermediate Similarity	0.7281	NPC474112
Intermediate Similarity	0.7259	NPC473301
Intermediate Similarity	0.7241	NPC474307
Intermediate Similarity	0.7232	NPC477767
Intermediate Similarity	0.7218	NPC322503
Intermediate Similarity	0.7218	NPC470143
Intermediate Similarity	0.7179	NPC477251
Intermediate Similarity	0.7176	NPC3450
Intermediate Similarity	0.7176	NPC475452
Intermediate Similarity	0.7176	NPC475508
Intermediate Similarity	0.7176	NPC272946
Intermediate Similarity	0.7176	NPC475671
Intermediate Similarity	0.7176	NPC122504
Intermediate Similarity	0.7168	NPC271475
Intermediate Similarity	0.7156	NPC84288
Intermediate Similarity	0.7153	NPC242355
Intermediate Similarity	0.7143	NPC44830
Intermediate Similarity	0.7119	NPC21929
Intermediate Similarity	0.7109	NPC8990
Intermediate Similarity	0.7109	NPC138798
Intermediate Similarity	0.7107	NPC287055
Intermediate Similarity	0.7107	NPC206414
Intermediate Similarity	0.7107	NPC477246
Intermediate Similarity	0.7107	NPC306977
Intermediate Similarity	0.7107	NPC242957
Intermediate Similarity	0.7107	NPC477245
Intermediate Similarity	0.7105	NPC7435
Intermediate Similarity	0.709	NPC477368
Intermediate Similarity	0.7077	NPC472706
Intermediate Similarity	0.7073	NPC210531
Intermediate Similarity	0.7054	NPC284022
Intermediate Similarity	0.7054	NPC145287
Intermediate Similarity	0.7054	NPC477369
Intermediate Similarity	0.7043	NPC264728
Intermediate Similarity	0.7037	NPC477367
Intermediate Similarity	0.7037	NPC232888
Intermediate Similarity	0.7034	NPC244933
Intermediate Similarity	0.7034	NPC85560
Intermediate Similarity	0.7029	NPC325078
Intermediate Similarity	0.7029	NPC473497
Intermediate Similarity	0.7029	NPC474303
Intermediate Similarity	0.7029	NPC475413
Intermediate Similarity	0.7023	NPC58061
Intermediate Similarity	0.7023	NPC175333
Intermediate Similarity	0.7018	NPC120393
Intermediate Similarity	0.7015	NPC477364
Intermediate Similarity	0.7009	NPC475710
Intermediate Similarity	0.7	NPC470816
Remote Similarity	0.6981	NPC270507
Remote Similarity	0.6963	NPC472250
Remote Similarity	0.6963	NPC298547
Remote Similarity	0.6963	NPC324898
Remote Similarity	0.6963	NPC153617
Remote Similarity	0.6963	NPC477359
Remote Similarity	0.6963	NPC134937
Remote Similarity	0.6957	NPC473440
Remote Similarity	0.6953	NPC475328
Remote Similarity	0.6947	NPC267733
Remote Similarity	0.6947	NPC276047
Remote Similarity	0.6942	NPC323007
Remote Similarity	0.6937	NPC317645
Remote Similarity	0.6937	NPC141607
Remote Similarity	0.6937	NPC187725
Remote Similarity	0.693	NPC469891
Remote Similarity	0.693	NPC469890
Remote Similarity	0.693	NPC469892
Remote Similarity	0.6929	NPC45307
Remote Similarity	0.6929	NPC153214
Remote Similarity	0.6929	NPC284957
Remote Similarity	0.6923	NPC317163
Remote Similarity	0.6912	NPC290833
Remote Similarity	0.6912	NPC279637
Remote Similarity	0.6912	NPC149401
Remote Similarity	0.6912	NPC265459
Remote Similarity	0.6912	NPC79699
Remote Similarity	0.6912	NPC475262
Remote Similarity	0.6912	NPC270364
Remote Similarity	0.6899	NPC273336
Remote Similarity	0.6899	NPC473870
Remote Similarity	0.6899	NPC473871
Remote Similarity	0.6899	NPC182333
Remote Similarity	0.6897	NPC266343
Remote Similarity	0.6887	NPC73637
Remote Similarity	0.6887	NPC103387
Remote Similarity	0.6887	NPC121478
Remote Similarity	0.6887	NPC323103
Remote Similarity	0.6884	NPC9905
Remote Similarity	0.6881	NPC322387
Remote Similarity	0.688	NPC470820
Remote Similarity	0.6879	NPC186296
Remote Similarity	0.687	NPC317280
Remote Similarity	0.687	NPC329387
Remote Similarity	0.6866	NPC72915
Remote Similarity	0.6864	NPC47286
Remote Similarity	0.6861	NPC285221
Remote Similarity	0.6861	NPC194769
Remote Similarity	0.6857	NPC127343
Remote Similarity	0.6855	NPC473869
Remote Similarity	0.6855	NPC29607
Remote Similarity	0.6853	NPC205389
Remote Similarity	0.685	NPC472708
Remote Similarity	0.6847	NPC70940
Remote Similarity	0.6847	NPC274455
Remote Similarity	0.6847	NPC86670
Remote Similarity	0.6846	NPC77691
Remote Similarity	0.6842	NPC225103
Remote Similarity	0.6842	NPC469893
Remote Similarity	0.6842	NPC69496
Remote Similarity	0.6842	NPC261947
Remote Similarity	0.6835	NPC162613
Remote Similarity	0.6835	NPC57976
Remote Similarity	0.6835	NPC87934
Remote Similarity	0.6833	NPC20485
Remote Similarity	0.6831	NPC471162
Remote Similarity	0.6822	NPC473889
Remote Similarity	0.6818	NPC476971
Remote Similarity	0.6818	NPC476972
Remote Similarity	0.6815	NPC80599
Remote Similarity	0.6812	NPC205305
Remote Similarity	0.6812	NPC327511
Remote Similarity	0.6812	NPC86772
Remote Similarity	0.6807	NPC471133
Remote Similarity	0.6803	NPC477247
Remote Similarity	0.6803	NPC43584
Remote Similarity	0.6797	NPC470585
Remote Similarity	0.6794	NPC471758
Remote Similarity	0.6791	NPC82712
Remote Similarity	0.6791	NPC42234
Remote Similarity	0.6791	NPC472388
Remote Similarity	0.6791	NPC473443
Remote Similarity	0.6788	NPC472247
Remote Similarity	0.6783	NPC312393
Remote Similarity	0.6783	NPC170668
Remote Similarity	0.6777	NPC184633
Remote Similarity	0.6777	NPC182549
Remote Similarity	0.6777	NPC114741
Remote Similarity	0.6774	NPC87069
Remote Similarity	0.6772	NPC310467
Remote Similarity	0.6769	NPC140561
Remote Similarity	0.6769	NPC141970
Remote Similarity	0.6769	NPC472703
Remote Similarity	0.6769	NPC12016
Remote Similarity	0.6767	NPC230331
Remote Similarity	0.6767	NPC472707
Remote Similarity	0.6763	NPC53361
Remote Similarity	0.6763	NPC276652
Remote Similarity	0.6763	NPC121268
Remote Similarity	0.6763	NPC325805
Remote Similarity	0.6763	NPC272523
Remote Similarity	0.6759	NPC477097
Remote Similarity	0.6759	NPC477101
Remote Similarity	0.6759	NPC232583
Remote Similarity	0.6759	NPC25484
Remote Similarity	0.6759	NPC477099
Remote Similarity	0.6757	NPC9822
Remote Similarity	0.6754	NPC206764
Remote Similarity	0.6752	NPC225079
Remote Similarity	0.6752	NPC469481
Remote Similarity	0.675	NPC25385
Remote Similarity	0.675	NPC193640
Remote Similarity	0.675	NPC142326
Remote Similarity	0.675	NPC94751
Remote Similarity	0.675	NPC475905
Remote Similarity	0.675	NPC37115
Remote Similarity	0.6748	NPC234376
Remote Similarity	0.6746	NPC105141
Remote Similarity	0.6746	NPC242764
Remote Similarity	0.6742	NPC475933
Remote Similarity	0.6742	NPC476970
Remote Similarity	0.6742	NPC45821
Remote Similarity	0.6742	NPC476033
Remote Similarity	0.6742	NPC470158
Remote Similarity	0.6742	NPC79608
Remote Similarity	0.6741	NPC305162

Drug Structure

NPD6912 OpenBabel08211710072D 39 40 0 0 1 0 0 0 0 0999 V2000 0.6773 2.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 3.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9188 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 3.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 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 4.0657 3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 3.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 4.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1483 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3072 3.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 2.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 2.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -0.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 22 15 1 1 0 0 0 22 29 1 0 0 0 0 23 12 1 6 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 17 1 1 0 0 0 24 26 1 0 0 0 0 25 30 1 6 0 0 0 26 31 1 6 0 0 0 27 32 2 0 0 0 0 27 35 1 0 0 0 0 28 33 2 0 0 0 0 28 34 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015458
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.28
ALogP	-2.8158
MLogP	3.44
XLogP	6.506
HDA	5
HBD	3
Rotatable Bonds	22
TPSA	142.04
RO5 Violation	2