NPASS drugs

Drug Information

Drug ID:	NPD7565
Drug Name:
Molecular Formula:	C31H33N3O11
Canonical SMILES:	COc1cc(C(=O)O[C@@H]([C@@]2(C)OC2)C(=N/C(=C2/N3C[C@H]3[C@H]([C@@H]2OC(=O)C)O)/C(=N/C(=C/O)/C(=O)C)O)O)c2c(c1)c(C)ccc2
Standard InCHI:	InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12+,24-23+/t22-,25+,26+,27+,31-,34?/m0/s1
Standard InCHIKey:	QIKVYJOCQXXRSJ-TWEUQPGKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7565

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	184
0.1-0.2	920
0.2-0.3	2286
0.3-0.4	7014
0.4-0.5	5825
0.5-0.6	8932
0.6-0.7	5658
0.7-0.8	71
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	0.7704	NPC94499
Intermediate Similarity	0.7656	NPC473562
Intermediate Similarity	0.7562	NPC476661
Intermediate Similarity	0.7525	NPC476662
Intermediate Similarity	0.7486	NPC207675
Intermediate Similarity	0.7486	NPC212699
Intermediate Similarity	0.7461	NPC329816
Intermediate Similarity	0.7436	NPC315542
Intermediate Similarity	0.7396	NPC329992
Intermediate Similarity	0.7358	NPC180210
Intermediate Similarity	0.7358	NPC478046
Intermediate Similarity	0.7358	NPC328856
Intermediate Similarity	0.7358	NPC314914
Intermediate Similarity	0.7358	NPC321226
Intermediate Similarity	0.7358	NPC478047
Intermediate Similarity	0.7354	NPC35345
Intermediate Similarity	0.7343	NPC314596
Intermediate Similarity	0.7324	NPC284236
Intermediate Similarity	0.7324	NPC316368
Intermediate Similarity	0.7317	NPC286135
Intermediate Similarity	0.7316	NPC474858
Intermediate Similarity	0.7315	NPC252156
Intermediate Similarity	0.7311	NPC478048
Intermediate Similarity	0.7297	NPC56635
Intermediate Similarity	0.7295	NPC314946
Intermediate Similarity	0.7292	NPC26108
Intermediate Similarity	0.7268	NPC475421
Intermediate Similarity	0.7256	NPC170101
Intermediate Similarity	0.7236	NPC162694
Intermediate Similarity	0.7225	NPC196091
Intermediate Similarity	0.7225	NPC329717
Intermediate Similarity	0.7222	NPC475566
Intermediate Similarity	0.7216	NPC315406
Intermediate Similarity	0.7208	NPC477816
Intermediate Similarity	0.7196	NPC158900
Intermediate Similarity	0.7192	NPC33256
Intermediate Similarity	0.7171	NPC313453
Intermediate Similarity	0.7158	NPC15506
Intermediate Similarity	0.7157	NPC167763
Intermediate Similarity	0.7157	NPC470903
Intermediate Similarity	0.7157	NPC470112
Intermediate Similarity	0.7129	NPC475768
Intermediate Similarity	0.7129	NPC246303
Intermediate Similarity	0.7122	NPC83019
Intermediate Similarity	0.7113	NPC471165
Intermediate Similarity	0.7104	NPC132771
Intermediate Similarity	0.7101	NPC316164
Intermediate Similarity	0.709	NPC156348
Intermediate Similarity	0.7087	NPC42286
Intermediate Similarity	0.7085	NPC299806
Intermediate Similarity	0.7081	NPC469539
Intermediate Similarity	0.7081	NPC469540
Intermediate Similarity	0.7077	NPC477115
Intermediate Similarity	0.7073	NPC204580
Intermediate Similarity	0.7068	NPC254700
Intermediate Similarity	0.7056	NPC35680
Intermediate Similarity	0.7049	NPC313414
Intermediate Similarity	0.7047	NPC473693
Intermediate Similarity	0.7047	NPC471568
Intermediate Similarity	0.7035	NPC471048
Intermediate Similarity	0.7035	NPC294951
Intermediate Similarity	0.7035	NPC471050
Intermediate Similarity	0.7035	NPC471049
Intermediate Similarity	0.703	NPC141440
Intermediate Similarity	0.7027	NPC153644
Intermediate Similarity	0.7026	NPC158277
Intermediate Similarity	0.7016	NPC472923
Intermediate Similarity	0.7016	NPC26353
Intermediate Similarity	0.701	NPC89831
Intermediate Similarity	0.7005	NPC261322
Intermediate Similarity	0.7	NPC314941
Remote Similarity	0.6995	NPC186617
Remote Similarity	0.6995	NPC473378
Remote Similarity	0.6995	NPC478222
Remote Similarity	0.6995	NPC473407
Remote Similarity	0.6985	NPC469973
Remote Similarity	0.6977	NPC315253
Remote Similarity	0.6974	NPC248670
Remote Similarity	0.6971	NPC313274
Remote Similarity	0.6963	NPC329640
Remote Similarity	0.6944	NPC471316
Remote Similarity	0.6939	NPC279871
Remote Similarity	0.6935	NPC161544
Remote Similarity	0.6935	NPC470019
Remote Similarity	0.6931	NPC18306
Remote Similarity	0.6927	NPC63931
Remote Similarity	0.6923	NPC204546
Remote Similarity	0.6904	NPC473094
Remote Similarity	0.6901	NPC315889
Remote Similarity	0.69	NPC99723
Remote Similarity	0.69	NPC314213
Remote Similarity	0.6898	NPC326027
Remote Similarity	0.6888	NPC137627
Remote Similarity	0.6887	NPC80472
Remote Similarity	0.6884	NPC45112
Remote Similarity	0.6884	NPC271958
Remote Similarity	0.6884	NPC313708
Remote Similarity	0.6884	NPC134413
Remote Similarity	0.6884	NPC263507
Remote Similarity	0.6881	NPC276120
Remote Similarity	0.6878	NPC58661
Remote Similarity	0.6878	NPC226708
Remote Similarity	0.6875	NPC70290
Remote Similarity	0.6875	NPC124302
Remote Similarity	0.6875	NPC478223
Remote Similarity	0.6875	NPC323662
Remote Similarity	0.6875	NPC46744
Remote Similarity	0.6875	NPC215098
Remote Similarity	0.6875	NPC73020
Remote Similarity	0.6875	NPC14622
Remote Similarity	0.6872	NPC478229
Remote Similarity	0.6869	NPC473096
Remote Similarity	0.6869	NPC473095
Remote Similarity	0.6868	NPC189724
Remote Similarity	0.6868	NPC83289
Remote Similarity	0.6868	NPC212850
Remote Similarity	0.6866	NPC315913
Remote Similarity	0.6863	NPC174122
Remote Similarity	0.6863	NPC473305
Remote Similarity	0.6863	NPC469437
Remote Similarity	0.6863	NPC64140
Remote Similarity	0.6863	NPC163961
Remote Similarity	0.6856	NPC473502
Remote Similarity	0.6854	NPC257266
Remote Similarity	0.6853	NPC473354
Remote Similarity	0.6853	NPC255787
Remote Similarity	0.6853	NPC474953
Remote Similarity	0.685	NPC309692
Remote Similarity	0.6849	NPC313582
Remote Similarity	0.6847	NPC295531
Remote Similarity	0.6845	NPC214239
Remote Similarity	0.6839	NPC143328
Remote Similarity	0.6834	NPC269750
Remote Similarity	0.6834	NPC221792
Remote Similarity	0.6834	NPC194671
Remote Similarity	0.6833	NPC6570
Remote Similarity	0.6832	NPC474650
Remote Similarity	0.6829	NPC470642
Remote Similarity	0.6828	NPC245974
Remote Similarity	0.6827	NPC144314
Remote Similarity	0.6825	NPC202771
Remote Similarity	0.6825	NPC328700
Remote Similarity	0.6825	NPC2173
Remote Similarity	0.6825	NPC119818
Remote Similarity	0.6822	NPC257728
Remote Similarity	0.6821	NPC469505
Remote Similarity	0.6818	NPC50016
Remote Similarity	0.6818	NPC227683
Remote Similarity	0.6816	NPC32154
Remote Similarity	0.6814	NPC230098
Remote Similarity	0.6814	NPC234069
Remote Similarity	0.6814	NPC124626
Remote Similarity	0.6814	NPC474009
Remote Similarity	0.6811	NPC80928
Remote Similarity	0.681	NPC120671
Remote Similarity	0.681	NPC314100
Remote Similarity	0.681	NPC226652
Remote Similarity	0.681	NPC72788
Remote Similarity	0.6809	NPC182119
Remote Similarity	0.6808	NPC476500
Remote Similarity	0.6806	NPC326333
Remote Similarity	0.6806	NPC44606
Remote Similarity	0.6804	NPC469479
Remote Similarity	0.68	NPC32064
Remote Similarity	0.68	NPC241704
Remote Similarity	0.6798	NPC45191
Remote Similarity	0.6794	NPC315351
Remote Similarity	0.6794	NPC316412
Remote Similarity	0.6794	NPC50548
Remote Similarity	0.6793	NPC138438
Remote Similarity	0.6793	NPC908
Remote Similarity	0.6791	NPC476496
Remote Similarity	0.6791	NPC153365
Remote Similarity	0.6786	NPC40234
Remote Similarity	0.6784	NPC117713
Remote Similarity	0.6784	NPC292213
Remote Similarity	0.6782	NPC312630
Remote Similarity	0.6782	NPC324220
Remote Similarity	0.6782	NPC474607
Remote Similarity	0.6779	NPC149962
Remote Similarity	0.6774	NPC9373
Remote Similarity	0.6772	NPC39431
Remote Similarity	0.6772	NPC478189
Remote Similarity	0.6771	NPC474000
Remote Similarity	0.677	NPC316461
Remote Similarity	0.6769	NPC233650
Remote Similarity	0.6768	NPC53640
Remote Similarity	0.6768	NPC164608
Remote Similarity	0.6768	NPC291742
Remote Similarity	0.6768	NPC476227
Remote Similarity	0.6766	NPC314025
Remote Similarity	0.6762	NPC123859
Remote Similarity	0.676	NPC470392
Remote Similarity	0.6754	NPC200773
Remote Similarity	0.6754	NPC267091
Remote Similarity	0.6754	NPC240768
Remote Similarity	0.6753	NPC226759
Remote Similarity	0.6751	NPC210140
Remote Similarity	0.675	NPC207721
Remote Similarity	0.675	NPC313304

Drug Structure

NPD7565 OpenBabel08211712022D 49 53 0 0 1 0 0 0 0 0999 V2000 -6.3210 2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 5.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 6.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 5.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 6.5048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4732 3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 6.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6642 5.5537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2588 1.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3393 3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3393 2.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 3.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 5.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 6.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 7.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 4.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 5.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 2.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 8.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 4.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 18 2 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 20 2 0 0 0 0 11 34 1 0 0 0 0 12 21 2 0 0 0 0 12 35 1 0 0 0 0 13 31 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 15 21 1 0 0 0 0 15 36 2 0 0 0 0 16 37 2 0 0 0 0 16 44 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 22 11 1 6 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 33 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 6 0 0 0 26 44 1 1 0 0 0 27 29 1 6 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 2 3 0 0 0 28 39 1 0 0 0 0 29 33 2 3 0 0 0 29 40 1 0 0 0 0 30 41 2 0 0 0 0 30 45 1 0 0 0 0 31 4 1 1 0 0 0 31 43 1 0 0 0 0 35 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 40 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001671
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3032396
ChEBI
CAS Number

Drug Properties

Molecular Weight	623.21
ALogP	-1.773
MLogP	3.33
XLogP	3.184
HDA	13
HBD	4
Rotatable Bonds	21
TPSA	200.08
RO5 Violation	2