NPASS drugs

Drug Information

Drug ID:	NPD7187
Drug Name:	Dagrocorat
Molecular Formula:	C29H29F3N2O2
Canonical SMILES:	O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C
Standard InCHI:	InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1
Standard InCHIKey:	QJJBNCHSWFGXML-KEKPKEOLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7187

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	300
0.1-0.2	1477
0.2-0.3	6004
0.3-0.4	14993
0.4-0.5	5212
0.5-0.6	1512
0.6-0.7	1310
0.7-0.8	82
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	0.7565	NPC471997
Intermediate Similarity	0.7525	NPC477044
Intermediate Similarity	0.7525	NPC477041
Intermediate Similarity	0.7513	NPC213468
Intermediate Similarity	0.7488	NPC477045
Intermediate Similarity	0.7448	NPC139763
Intermediate Similarity	0.7426	NPC11445
Intermediate Similarity	0.7396	NPC477976
Intermediate Similarity	0.7391	NPC477043
Intermediate Similarity	0.7376	NPC195239
Intermediate Similarity	0.7376	NPC157828
Intermediate Similarity	0.7363	NPC47190
Intermediate Similarity	0.733	NPC300183
Intermediate Similarity	0.7311	NPC6865
Intermediate Similarity	0.7311	NPC153980
Intermediate Similarity	0.7296	NPC300688
Intermediate Similarity	0.7286	NPC94752
Intermediate Similarity	0.7273	NPC476491
Intermediate Similarity	0.7268	NPC34837
Intermediate Similarity	0.7264	NPC72956
Intermediate Similarity	0.726	NPC317701
Intermediate Similarity	0.7245	NPC248462
Intermediate Similarity	0.724	NPC70949
Intermediate Similarity	0.7222	NPC477714
Intermediate Similarity	0.7208	NPC477042
Intermediate Similarity	0.7206	NPC181502
Intermediate Similarity	0.7206	NPC85066
Intermediate Similarity	0.7198	NPC252338
Intermediate Similarity	0.7194	NPC157583
Intermediate Similarity	0.7194	NPC151939
Intermediate Similarity	0.7194	NPC237188
Intermediate Similarity	0.719	NPC472064
Intermediate Similarity	0.7186	NPC228835
Intermediate Similarity	0.7184	NPC474916
Intermediate Similarity	0.7176	NPC477715
Intermediate Similarity	0.7172	NPC191415
Intermediate Similarity	0.715	NPC471194
Intermediate Similarity	0.715	NPC471193
Intermediate Similarity	0.7143	NPC473763
Intermediate Similarity	0.7143	NPC117244
Intermediate Similarity	0.7136	NPC470020
Intermediate Similarity	0.7136	NPC227582
Intermediate Similarity	0.7136	NPC470205
Intermediate Similarity	0.713	NPC471192
Intermediate Similarity	0.7114	NPC62749
Intermediate Similarity	0.7108	NPC216550
Intermediate Similarity	0.71	NPC46895
Intermediate Similarity	0.7098	NPC475303
Intermediate Similarity	0.7098	NPC475596
Intermediate Similarity	0.7098	NPC316841
Intermediate Similarity	0.7097	NPC27041
Intermediate Similarity	0.7095	NPC98715
Intermediate Similarity	0.7094	NPC324091
Intermediate Similarity	0.7083	NPC478182
Intermediate Similarity	0.7073	NPC326422
Intermediate Similarity	0.7067	NPC30456
Intermediate Similarity	0.7064	NPC473310
Intermediate Similarity	0.7062	NPC201700
Intermediate Similarity	0.7056	NPC208522
Intermediate Similarity	0.7051	NPC204491
Intermediate Similarity	0.7051	NPC203614
Intermediate Similarity	0.7048	NPC328318
Intermediate Similarity	0.7048	NPC472069
Intermediate Similarity	0.7048	NPC472063
Intermediate Similarity	0.7048	NPC472062
Intermediate Similarity	0.7048	NPC328596
Intermediate Similarity	0.7042	NPC258062
Intermediate Similarity	0.7042	NPC127677
Intermediate Similarity	0.7035	NPC73994
Intermediate Similarity	0.7035	NPC61011
Intermediate Similarity	0.703	NPC99428
Intermediate Similarity	0.7028	NPC472065
Intermediate Similarity	0.7021	NPC70406
Intermediate Similarity	0.702	NPC64436
Intermediate Similarity	0.7019	NPC265576
Intermediate Similarity	0.7016	NPC80681
Intermediate Similarity	0.7015	NPC467063
Intermediate Similarity	0.7014	NPC127026
Intermediate Similarity	0.7014	NPC127720
Intermediate Similarity	0.7009	NPC271862
Intermediate Similarity	0.7004	NPC475406
Intermediate Similarity	0.7004	NPC327769
Remote Similarity	0.6995	NPC225821
Remote Similarity	0.6995	NPC46225
Remote Similarity	0.6995	NPC265100
Remote Similarity	0.6986	NPC81535
Remote Similarity	0.6985	NPC11126
Remote Similarity	0.6982	NPC471980
Remote Similarity	0.698	NPC133003
Remote Similarity	0.6976	NPC476460
Remote Similarity	0.6974	NPC327904
Remote Similarity	0.6974	NPC38959
Remote Similarity	0.6967	NPC57398
Remote Similarity	0.6965	NPC102755
Remote Similarity	0.6964	NPC476110
Remote Similarity	0.6964	NPC122968
Remote Similarity	0.6964	NPC328186
Remote Similarity	0.6964	NPC475631
Remote Similarity	0.6964	NPC477787
Remote Similarity	0.6964	NPC228377
Remote Similarity	0.6964	NPC87152
Remote Similarity	0.6964	NPC475600
Remote Similarity	0.6961	NPC255909
Remote Similarity	0.6961	NPC213629
Remote Similarity	0.696	NPC70155
Remote Similarity	0.6959	NPC477975
Remote Similarity	0.6952	NPC49196
Remote Similarity	0.6952	NPC313985
Remote Similarity	0.6952	NPC195461
Remote Similarity	0.6952	NPC249150
Remote Similarity	0.6952	NPC79129
Remote Similarity	0.6952	NPC81654
Remote Similarity	0.6948	NPC317373
Remote Similarity	0.6946	NPC135601
Remote Similarity	0.6946	NPC141612
Remote Similarity	0.6946	NPC17273
Remote Similarity	0.6946	NPC235684
Remote Similarity	0.6943	NPC478185
Remote Similarity	0.6942	NPC272458
Remote Similarity	0.6938	NPC50503
Remote Similarity	0.6935	NPC83774
Remote Similarity	0.6935	NPC284775
Remote Similarity	0.6933	NPC470486
Remote Similarity	0.6933	NPC471190
Remote Similarity	0.6933	NPC475644
Remote Similarity	0.6933	NPC471977
Remote Similarity	0.6931	NPC165495
Remote Similarity	0.6931	NPC477003
Remote Similarity	0.6927	NPC95783
Remote Similarity	0.6927	NPC293487
Remote Similarity	0.6923	NPC41717
Remote Similarity	0.6923	NPC56233
Remote Similarity	0.6923	NPC128244
Remote Similarity	0.692	NPC470018
Remote Similarity	0.6916	NPC49547
Remote Similarity	0.6912	NPC17059
Remote Similarity	0.6909	NPC281049
Remote Similarity	0.6909	NPC158020
Remote Similarity	0.6909	NPC75600
Remote Similarity	0.6909	NPC473089
Remote Similarity	0.6909	NPC6576
Remote Similarity	0.6909	NPC212768
Remote Similarity	0.6909	NPC473115
Remote Similarity	0.6908	NPC267343
Remote Similarity	0.6907	NPC478184
Remote Similarity	0.6906	NPC229893
Remote Similarity	0.6906	NPC266192
Remote Similarity	0.6905	NPC284338
Remote Similarity	0.6901	NPC327592
Remote Similarity	0.6895	NPC42678
Remote Similarity	0.6895	NPC477907
Remote Similarity	0.6895	NPC477909
Remote Similarity	0.6895	NPC322064
Remote Similarity	0.689	NPC167710
Remote Similarity	0.689	NPC106824
Remote Similarity	0.6889	NPC74575
Remote Similarity	0.6888	NPC78020
Remote Similarity	0.6888	NPC63751
Remote Similarity	0.6887	NPC476073
Remote Similarity	0.6887	NPC260900
Remote Similarity	0.6884	NPC267885
Remote Similarity	0.6881	NPC159125
Remote Similarity	0.6878	NPC84815
Remote Similarity	0.6878	NPC321708
Remote Similarity	0.6878	NPC103119
Remote Similarity	0.6878	NPC301368
Remote Similarity	0.6875	NPC202812
Remote Similarity	0.6875	NPC141428
Remote Similarity	0.6872	NPC292416
Remote Similarity	0.6872	NPC473689
Remote Similarity	0.6872	NPC470279
Remote Similarity	0.6869	NPC475288
Remote Similarity	0.6866	NPC24864
Remote Similarity	0.6864	NPC469727
Remote Similarity	0.6863	NPC478077
Remote Similarity	0.6861	NPC477788
Remote Similarity	0.6858	NPC56109
Remote Similarity	0.6858	NPC191382
Remote Similarity	0.6857	NPC131887
Remote Similarity	0.6856	NPC170751
Remote Similarity	0.6852	NPC478158
Remote Similarity	0.6852	NPC162860
Remote Similarity	0.6849	NPC478157
Remote Similarity	0.6847	NPC207851
Remote Similarity	0.6847	NPC203635
Remote Similarity	0.6847	NPC21429
Remote Similarity	0.6845	NPC154339
Remote Similarity	0.6844	NPC267926
Remote Similarity	0.6844	NPC473506
Remote Similarity	0.6842	NPC244839
Remote Similarity	0.6842	NPC320324
Remote Similarity	0.6842	NPC319880
Remote Similarity	0.684	NPC471944
Remote Similarity	0.6837	NPC474561
Remote Similarity	0.6837	NPC54420
Remote Similarity	0.6837	NPC478183
Remote Similarity	0.6837	NPC49954
Remote Similarity	0.6835	NPC75634
Remote Similarity	0.6835	NPC87856
Remote Similarity	0.6835	NPC151976

Drug Structure

NPD7187 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 1.7321 -1.0000 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 -1.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 5.1962 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 0.0000 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 0.0000 -1.0000 0.0000 C 0 0 2 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 4.3301 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 33 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 6 0 0 0 24 27 1 0 0 0 0 25 34 1 0 0 0 0 26 34 1 0 0 0 0 26 35 2 0 0 0 0 27 17 1 6 0 0 0 28 29 1 0 0 0 0 28 36 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000811
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	494.22
ALogP	0.6363
MLogP	3.88
XLogP	10.563
HDA	4
HBD	2
Rotatable Bonds	11
TPSA	62.22
RO5 Violation	1