NPASS drugs

Drug Information

Drug ID:	NPD6973
Drug Name:
Molecular Formula:	C28H26N2O10
Canonical SMILES:	Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O
Standard InCHI:	InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
Standard InCHIKey:	XYUFCXJZFZPEJD-XMSQKQJNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6973

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	233
0.1-0.2	1108
0.2-0.3	3303
0.3-0.4	7973
0.4-0.5	4734
0.5-0.6	7540
0.6-0.7	5881
0.7-0.8	118
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	0.7949	NPC329790
Intermediate Similarity	0.757	NPC313582
Intermediate Similarity	0.7558	NPC252156
Intermediate Similarity	0.7548	NPC246303
Intermediate Similarity	0.7513	NPC99723
Intermediate Similarity	0.7464	NPC314946
Intermediate Similarity	0.7463	NPC83019
Intermediate Similarity	0.7441	NPC46990
Intermediate Similarity	0.7427	NPC42286
Intermediate Similarity	0.7415	NPC204580
Intermediate Similarity	0.7376	NPC469437
Intermediate Similarity	0.7374	NPC309692
Intermediate Similarity	0.7366	NPC185031
Intermediate Similarity	0.7342	NPC315914
Intermediate Similarity	0.7333	NPC314941
Intermediate Similarity	0.7327	NPC82056
Intermediate Similarity	0.7321	NPC2173
Intermediate Similarity	0.7321	NPC202771
Intermediate Similarity	0.7321	NPC328700
Intermediate Similarity	0.7321	NPC119818
Intermediate Similarity	0.7317	NPC469816
Intermediate Similarity	0.7317	NPC469815
Intermediate Similarity	0.7315	NPC38964
Intermediate Similarity	0.7312	NPC470570
Intermediate Similarity	0.7308	NPC313274
Intermediate Similarity	0.7295	NPC315351
Intermediate Similarity	0.7295	NPC316412
Intermediate Similarity	0.7282	NPC125924
Intermediate Similarity	0.7277	NPC18306
Intermediate Similarity	0.7273	NPC316164
Intermediate Similarity	0.7273	NPC476662
Intermediate Similarity	0.7258	NPC34482
Intermediate Similarity	0.724	NPC313299
Intermediate Similarity	0.7238	NPC286135
Intermediate Similarity	0.723	NPC315889
Intermediate Similarity	0.723	NPC257728
Intermediate Similarity	0.7225	NPC476661
Intermediate Similarity	0.7225	NPC261012
Intermediate Similarity	0.7225	NPC109403
Intermediate Similarity	0.7225	NPC314738
Intermediate Similarity	0.7219	NPC147250
Intermediate Similarity	0.7212	NPC316292
Intermediate Similarity	0.7206	NPC208890
Intermediate Similarity	0.7204	NPC193703
Intermediate Similarity	0.7204	NPC48762
Intermediate Similarity	0.7204	NPC21599
Intermediate Similarity	0.7188	NPC66029
Intermediate Similarity	0.7183	NPC257266
Intermediate Similarity	0.7182	NPC170101
Intermediate Similarity	0.7181	NPC119767
Intermediate Similarity	0.7179	NPC209377
Intermediate Similarity	0.7163	NPC281629
Intermediate Similarity	0.7158	NPC205766
Intermediate Similarity	0.7157	NPC71390
Intermediate Similarity	0.7143	NPC223077
Intermediate Similarity	0.7143	NPC315253
Intermediate Similarity	0.7143	NPC172329
Intermediate Similarity	0.7143	NPC195392
Intermediate Similarity	0.7143	NPC193853
Intermediate Similarity	0.7143	NPC221352
Intermediate Similarity	0.7143	NPC56887
Intermediate Similarity	0.7143	NPC2569
Intermediate Similarity	0.7129	NPC70290
Intermediate Similarity	0.7129	NPC73020
Intermediate Similarity	0.7129	NPC14622
Intermediate Similarity	0.7129	NPC46744
Intermediate Similarity	0.7129	NPC215098
Intermediate Similarity	0.7129	NPC124302
Intermediate Similarity	0.7124	NPC211215
Intermediate Similarity	0.7123	NPC321226
Intermediate Similarity	0.7123	NPC180210
Intermediate Similarity	0.7123	NPC328856
Intermediate Similarity	0.7123	NPC478046
Intermediate Similarity	0.7123	NPC314914
Intermediate Similarity	0.7123	NPC478047
Intermediate Similarity	0.7122	NPC283207
Intermediate Similarity	0.7121	NPC477835
Intermediate Similarity	0.7116	NPC153365
Intermediate Similarity	0.7114	NPC327005
Intermediate Similarity	0.7113	NPC263483
Intermediate Similarity	0.7103	NPC314596
Intermediate Similarity	0.7097	NPC137649
Intermediate Similarity	0.7094	NPC235194
Intermediate Similarity	0.7091	NPC316368
Intermediate Similarity	0.7091	NPC284236
Intermediate Similarity	0.7085	NPC472894
Intermediate Similarity	0.7085	NPC129578
Intermediate Similarity	0.7081	NPC155205
Intermediate Similarity	0.7081	NPC36607
Intermediate Similarity	0.7078	NPC478048
Intermediate Similarity	0.7077	NPC324736
Intermediate Similarity	0.7068	NPC470568
Intermediate Similarity	0.7065	NPC477836
Intermediate Similarity	0.7062	NPC314100
Intermediate Similarity	0.7062	NPC469689
Intermediate Similarity	0.7062	NPC72788
Intermediate Similarity	0.7062	NPC226652
Intermediate Similarity	0.7062	NPC471031
Intermediate Similarity	0.7062	NPC146211
Intermediate Similarity	0.7062	NPC120671
Intermediate Similarity	0.7044	NPC477816
Intermediate Similarity	0.704	NPC251071
Intermediate Similarity	0.7037	NPC51513
Intermediate Similarity	0.7037	NPC202112
Intermediate Similarity	0.7031	NPC470569
Intermediate Similarity	0.703	NPC329816
Intermediate Similarity	0.703	NPC73555
Intermediate Similarity	0.7024	NPC295531
Intermediate Similarity	0.7021	NPC151607
Intermediate Similarity	0.7021	NPC42540
Intermediate Similarity	0.701	NPC226656
Intermediate Similarity	0.701	NPC66508
Intermediate Similarity	0.7005	NPC135524
Intermediate Similarity	0.7	NPC76647
Intermediate Similarity	0.7	NPC81835
Intermediate Similarity	0.7	NPC313720
Intermediate Similarity	0.7	NPC107009
Intermediate Similarity	0.7	NPC17160
Remote Similarity	0.6995	NPC119068
Remote Similarity	0.6995	NPC40496
Remote Similarity	0.6995	NPC154683
Remote Similarity	0.6995	NPC40356
Remote Similarity	0.6989	NPC275903
Remote Similarity	0.6979	NPC280295
Remote Similarity	0.6979	NPC290954
Remote Similarity	0.6979	NPC255641
Remote Similarity	0.6979	NPC56204
Remote Similarity	0.6979	NPC147735
Remote Similarity	0.6979	NPC470107
Remote Similarity	0.6979	NPC295036
Remote Similarity	0.6977	NPC80472
Remote Similarity	0.6973	NPC33144
Remote Similarity	0.6973	NPC478200
Remote Similarity	0.6973	NPC472602
Remote Similarity	0.6973	NPC191835
Remote Similarity	0.6971	NPC226708
Remote Similarity	0.6968	NPC159721
Remote Similarity	0.6968	NPC478202
Remote Similarity	0.6968	NPC66593
Remote Similarity	0.6961	NPC230276
Remote Similarity	0.6961	NPC257269
Remote Similarity	0.6961	NPC473562
Remote Similarity	0.6959	NPC218870
Remote Similarity	0.6959	NPC182921
Remote Similarity	0.6959	NPC470408
Remote Similarity	0.6959	NPC474824
Remote Similarity	0.6954	NPC472055
Remote Similarity	0.6952	NPC53649
Remote Similarity	0.6952	NPC478217
Remote Similarity	0.6952	NPC478201
Remote Similarity	0.6952	NPC290550
Remote Similarity	0.6952	NPC472035
Remote Similarity	0.6952	NPC204045
Remote Similarity	0.6952	NPC305845
Remote Similarity	0.6952	NPC313123
Remote Similarity	0.6947	NPC314437
Remote Similarity	0.6946	NPC472054
Remote Similarity	0.6943	NPC39819
Remote Similarity	0.6939	NPC317580
Remote Similarity	0.6935	NPC242994
Remote Similarity	0.6935	NPC112789
Remote Similarity	0.6935	NPC19622
Remote Similarity	0.6935	NPC138099
Remote Similarity	0.6935	NPC190457
Remote Similarity	0.6931	NPC126882
Remote Similarity	0.6931	NPC244691
Remote Similarity	0.6931	NPC471906
Remote Similarity	0.6931	NPC478203
Remote Similarity	0.6931	NPC210966
Remote Similarity	0.6927	NPC197125
Remote Similarity	0.6923	NPC472890
Remote Similarity	0.6923	NPC79328
Remote Similarity	0.6923	NPC318270
Remote Similarity	0.6919	NPC70380
Remote Similarity	0.6919	NPC24228
Remote Similarity	0.6919	NPC71256
Remote Similarity	0.6919	NPC301915
Remote Similarity	0.6919	NPC261292
Remote Similarity	0.6915	NPC474961
Remote Similarity	0.6915	NPC471733
Remote Similarity	0.6912	NPC469973
Remote Similarity	0.6912	NPC68381
Remote Similarity	0.6911	NPC312929
Remote Similarity	0.6911	NPC245584
Remote Similarity	0.6911	NPC118027
Remote Similarity	0.6911	NPC56433
Remote Similarity	0.6911	NPC126767
Remote Similarity	0.6911	NPC476463
Remote Similarity	0.6911	NPC289042
Remote Similarity	0.6911	NPC190648
Remote Similarity	0.6904	NPC470339
Remote Similarity	0.6904	NPC79402
Remote Similarity	0.6904	NPC80759
Remote Similarity	0.6904	NPC326084
Remote Similarity	0.6901	NPC477551
Remote Similarity	0.6898	NPC169452
Remote Similarity	0.6898	NPC181560
Remote Similarity	0.6897	NPC222524
Remote Similarity	0.6895	NPC257558
Remote Similarity	0.6895	NPC83272

Drug Structure

NPD6973 OpenBabel08211711352D 47 50 0 0 1 0 0 0 0 0999 V2000 4.2452 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8906 3.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 2.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3548 -0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7344 0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2674 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6470 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 2.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4135 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 0.9183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5471 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 1.4706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5471 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 2.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 -0.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3261 0.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5295 -1.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 2.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 0.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3279 2.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -0.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4722 1.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 2.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 6 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 22 40 1 1 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 35 2 0 0 0 0 26 30 1 0 0 0 0 26 36 2 0 0 0 0 27 37 2 0 0 0 0 27 38 1 0 0 0 0 28 39 2 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 38 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003686
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5287736
ChEBI
CAS Number

Drug Properties

Molecular Weight	550.16
ALogP	-4.1447
MLogP	3.22
XLogP	2.448
HDA	8
HBD	7
Rotatable Bonds	14
TPSA	202.72
RO5 Violation	1