NPASS drugs

Drug Information

Drug ID:	NPD6791
Drug Name:	Palovarotene
Molecular Formula:	C27H30N2O2
Canonical SMILES:	OC(=O)c1ccc(cc1)/C=C/c1cc2c(cc1Cn1cccn1)C(C)(C)CCC2(C)C
Standard InCHI:	InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+
Standard InCHIKey:	YTFHCXIPDIHOIA-DHZHZOJOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6791

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	240
0.1-0.2	1161
0.2-0.3	4343
0.3-0.4	10255
0.4-0.5	11174
0.5-0.6	3097
0.6-0.7	615
0.7-0.8	5
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	0.7222	NPC474916
Intermediate Similarity	0.7158	NPC471997
Intermediate Similarity	0.715	NPC470279
Intermediate Similarity	0.7135	NPC41717
Intermediate Similarity	0.7016	NPC213468
Remote Similarity	0.6995	NPC57398
Remote Similarity	0.6985	NPC146724
Remote Similarity	0.6981	NPC301368
Remote Similarity	0.6981	NPC84815
Remote Similarity	0.6963	NPC127026
Remote Similarity	0.6963	NPC127720
Remote Similarity	0.6959	NPC207851
Remote Similarity	0.6954	NPC83111
Remote Similarity	0.6939	NPC278434
Remote Similarity	0.6935	NPC103230
Remote Similarity	0.693	NPC471980
Remote Similarity	0.6927	NPC164340
Remote Similarity	0.6919	NPC477909
Remote Similarity	0.6919	NPC477907
Remote Similarity	0.6919	NPC42678
Remote Similarity	0.6901	NPC216428
Remote Similarity	0.6891	NPC271792
Remote Similarity	0.6887	NPC471016
Remote Similarity	0.6887	NPC6981
Remote Similarity	0.6872	NPC4421
Remote Similarity	0.6859	NPC139763
Remote Similarity	0.6854	NPC144779
Remote Similarity	0.6854	NPC75600
Remote Similarity	0.6854	NPC473089
Remote Similarity	0.6854	NPC294579
Remote Similarity	0.6854	NPC212768
Remote Similarity	0.6854	NPC473115
Remote Similarity	0.6854	NPC6576
Remote Similarity	0.6854	NPC158020
Remote Similarity	0.6854	NPC62367
Remote Similarity	0.6845	NPC289086
Remote Similarity	0.684	NPC470306
Remote Similarity	0.6837	NPC282103
Remote Similarity	0.6829	NPC328596
Remote Similarity	0.6829	NPC328318
Remote Similarity	0.6827	NPC63041
Remote Similarity	0.682	NPC328154
Remote Similarity	0.6818	NPC44354
Remote Similarity	0.6808	NPC471014
Remote Similarity	0.6808	NPC475408
Remote Similarity	0.6806	NPC477976
Remote Similarity	0.6794	NPC304179
Remote Similarity	0.6794	NPC48042
Remote Similarity	0.6794	NPC472550
Remote Similarity	0.6772	NPC98187
Remote Similarity	0.6761	NPC62995
Remote Similarity	0.6759	NPC477903
Remote Similarity	0.6759	NPC477912
Remote Similarity	0.6758	NPC477787
Remote Similarity	0.6758	NPC211920
Remote Similarity	0.6758	NPC122968
Remote Similarity	0.6758	NPC476110
Remote Similarity	0.6758	NPC328186
Remote Similarity	0.6758	NPC87152
Remote Similarity	0.6758	NPC475600
Remote Similarity	0.6758	NPC228377
Remote Similarity	0.6758	NPC475631
Remote Similarity	0.6745	NPC317752
Remote Similarity	0.6743	NPC477902
Remote Similarity	0.6742	NPC475596
Remote Similarity	0.6742	NPC316841
Remote Similarity	0.6742	NPC475303
Remote Similarity	0.6731	NPC317373
Remote Similarity	0.673	NPC82370
Remote Similarity	0.6729	NPC206343
Remote Similarity	0.6729	NPC477908
Remote Similarity	0.6727	NPC471190
Remote Similarity	0.6727	NPC475644
Remote Similarity	0.6727	NPC470486
Remote Similarity	0.6727	NPC471977
Remote Similarity	0.6726	NPC327769
Remote Similarity	0.672	NPC477975
Remote Similarity	0.6712	NPC30456
Remote Similarity	0.67	NPC472193
Remote Similarity	0.6699	NPC475835
Remote Similarity	0.6698	NPC318299
Remote Similarity	0.6698	NPC472553
Remote Similarity	0.6697	NPC250807
Remote Similarity	0.6697	NPC76565
Remote Similarity	0.6697	NPC57797
Remote Similarity	0.6683	NPC327592
Remote Similarity	0.6682	NPC124029
Remote Similarity	0.6682	NPC309845
Remote Similarity	0.6667	NPC138370
Remote Similarity	0.6667	NPC475137
Remote Similarity	0.6667	NPC150698
Remote Similarity	0.6667	NPC472555
Remote Similarity	0.6667	NPC475498
Remote Similarity	0.6667	NPC477899
Remote Similarity	0.6667	NPC473814
Remote Similarity	0.6667	NPC473689
Remote Similarity	0.6667	NPC477900
Remote Similarity	0.6667	NPC114310
Remote Similarity	0.6667	NPC292416
Remote Similarity	0.6667	NPC96801
Remote Similarity	0.6667	NPC473850
Remote Similarity	0.6667	NPC90229
Remote Similarity	0.6667	NPC78767
Remote Similarity	0.6652	NPC475406
Remote Similarity	0.6651	NPC477788
Remote Similarity	0.665	NPC93390
Remote Similarity	0.665	NPC183805
Remote Similarity	0.6637	NPC244839
Remote Similarity	0.6637	NPC319880
Remote Similarity	0.6637	NPC320324
Remote Similarity	0.6636	NPC148860
Remote Similarity	0.6636	NPC473506
Remote Similarity	0.6636	NPC477901
Remote Similarity	0.6636	NPC319128
Remote Similarity	0.6636	NPC264674
Remote Similarity	0.6636	NPC228331
Remote Similarity	0.6635	NPC98715
Remote Similarity	0.6634	NPC477041
Remote Similarity	0.6634	NPC477044
Remote Similarity	0.6622	NPC38959
Remote Similarity	0.6622	NPC327904
Remote Similarity	0.662	NPC476467
Remote Similarity	0.662	NPC292517
Remote Similarity	0.6618	NPC300183
Remote Similarity	0.6618	NPC11445
Remote Similarity	0.6618	NPC471944
Remote Similarity	0.6607	NPC237702
Remote Similarity	0.6606	NPC285411
Remote Similarity	0.6606	NPC475601
Remote Similarity	0.6606	NPC146824
Remote Similarity	0.6606	NPC14116
Remote Similarity	0.6605	NPC477910
Remote Similarity	0.6604	NPC470020
Remote Similarity	0.6603	NPC477043
Remote Similarity	0.6602	NPC477045
Remote Similarity	0.6593	NPC167400
Remote Similarity	0.6592	NPC477906
Remote Similarity	0.6588	NPC258062
Remote Similarity	0.6588	NPC127677
Remote Similarity	0.6585	NPC74153
Remote Similarity	0.6579	NPC97367
Remote Similarity	0.6577	NPC311196
Remote Similarity	0.6577	NPC475362
Remote Similarity	0.6577	NPC134384
Remote Similarity	0.6575	NPC477911
Remote Similarity	0.6575	NPC235364
Remote Similarity	0.6571	NPC175602
Remote Similarity	0.657	NPC252338
Remote Similarity	0.6569	NPC195239
Remote Similarity	0.6569	NPC157828
Remote Similarity	0.6566	NPC243058
Remote Similarity	0.6558	NPC237740
Remote Similarity	0.6557	NPC61038
Remote Similarity	0.6557	NPC472752
Remote Similarity	0.6553	NPC102008
Remote Similarity	0.6552	NPC471448
Remote Similarity	0.6552	NPC47190
Remote Similarity	0.6547	NPC116622
Remote Similarity	0.6545	NPC229893
Remote Similarity	0.6542	NPC280473
Remote Similarity	0.6542	NPC323551
Remote Similarity	0.654	NPC46225
Remote Similarity	0.654	NPC225821
Remote Similarity	0.6531	NPC237188
Remote Similarity	0.6531	NPC157583
Remote Similarity	0.6528	NPC30570
Remote Similarity	0.6522	NPC123395
Remote Similarity	0.6522	NPC477974
Remote Similarity	0.652	NPC473821
Remote Similarity	0.652	NPC45850
Remote Similarity	0.6516	NPC26881
Remote Similarity	0.6513	NPC469938
Remote Similarity	0.6512	NPC41724
Remote Similarity	0.6512	NPC51008
Remote Similarity	0.6505	NPC227582
Remote Similarity	0.6504	NPC170751
Remote Similarity	0.6498	NPC162812
Remote Similarity	0.6497	NPC248462
Remote Similarity	0.6489	NPC469748
Remote Similarity	0.6488	NPC202812
Remote Similarity	0.6485	NPC321708
Remote Similarity	0.648	NPC267885
Remote Similarity	0.648	NPC84347
Remote Similarity	0.6479	NPC271862
Remote Similarity	0.6477	NPC70949
Remote Similarity	0.6477	NPC78020
Remote Similarity	0.6474	NPC322644
Remote Similarity	0.6473	NPC91125
Remote Similarity	0.6473	NPC131887
Remote Similarity	0.6471	NPC56170
Remote Similarity	0.6468	NPC90415
Remote Similarity	0.6468	NPC160381
Remote Similarity	0.6465	NPC110182
Remote Similarity	0.6465	NPC477042
Remote Similarity	0.6463	NPC253482
Remote Similarity	0.6462	NPC193238
Remote Similarity	0.6452	NPC203614
Remote Similarity	0.6452	NPC204491
Remote Similarity	0.6452	NPC36405
Remote Similarity	0.645	NPC475648

Drug Structure

NPD6791 OpenBabel08211710072D 32 35 0 0 0 0 0 0 0 0999 V2000 -0.0999 -4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -5.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 19 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 2 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 25 31 2 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014105; DIB014142
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.23
ALogP	2.206
MLogP	3.99
XLogP	9.965
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	55.12
RO5 Violation	1