NPASS drugs

Drug Information

Drug ID:	NPD6977
Drug Name:
Molecular Formula:	C28H26N4O4
Canonical SMILES:	CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](N=C1O)O
Standard InCHI:	InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
Standard InCHIKey:	PBCZSGKMGDDXIJ-HQCWYSJUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6977

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	365
0.1-0.2	1759
0.2-0.3	9674
0.3-0.4	13141
0.4-0.5	2851
0.5-0.6	1898
0.6-0.7	1096
0.7-0.8	98
0.8-0.85	4
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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
High Similarity	0.99	NPC313884
High Similarity	0.99	NPC98371
High Similarity	0.8545	NPC263937
High Similarity	0.8545	NPC94428
Intermediate Similarity	0.8496	NPC107836
Intermediate Similarity	0.8284	NPC195314
Intermediate Similarity	0.823	NPC45048
Intermediate Similarity	0.8189	NPC279589
Intermediate Similarity	0.7926	NPC294620
Intermediate Similarity	0.7842	NPC1203
Intermediate Similarity	0.7835	NPC472207
Intermediate Similarity	0.7817	NPC472842
Intermediate Similarity	0.7723	NPC471506
Intermediate Similarity	0.7632	NPC476492
Intermediate Similarity	0.7617	NPC32200
Intermediate Similarity	0.7613	NPC472846
Intermediate Similarity	0.7568	NPC31700
Intermediate Similarity	0.7522	NPC132642
Intermediate Similarity	0.7511	NPC475422
Intermediate Similarity	0.75	NPC314957
Intermediate Similarity	0.75	NPC81175
Intermediate Similarity	0.7488	NPC314394
Intermediate Similarity	0.7452	NPC19679
Intermediate Similarity	0.7421	NPC87755
Intermediate Similarity	0.7406	NPC95783
Intermediate Similarity	0.7388	NPC472843
Intermediate Similarity	0.7386	NPC471564
Intermediate Similarity	0.7368	NPC472109
Intermediate Similarity	0.7368	NPC472110
Intermediate Similarity	0.7359	NPC227908
Intermediate Similarity	0.7345	NPC251936
Intermediate Similarity	0.733	NPC329688
Intermediate Similarity	0.733	NPC189812
Intermediate Similarity	0.7302	NPC473178
Intermediate Similarity	0.7299	NPC473189
Intermediate Similarity	0.7296	NPC253580
Intermediate Similarity	0.7296	NPC33949
Intermediate Similarity	0.7295	NPC476493
Intermediate Similarity	0.7277	NPC126066
Intermediate Similarity	0.7277	NPC5145
Intermediate Similarity	0.7277	NPC132329
Intermediate Similarity	0.7273	NPC193761
Intermediate Similarity	0.7269	NPC472027
Intermediate Similarity	0.7257	NPC478074
Intermediate Similarity	0.7253	NPC470126
Intermediate Similarity	0.7251	NPC472294
Intermediate Similarity	0.7229	NPC162748
Intermediate Similarity	0.7225	NPC133261
Intermediate Similarity	0.722	NPC473362
Intermediate Similarity	0.722	NPC166492
Intermediate Similarity	0.7217	NPC15102
Intermediate Similarity	0.7217	NPC62510
Intermediate Similarity	0.7212	NPC94157
Intermediate Similarity	0.7212	NPC56618
Intermediate Similarity	0.7204	NPC472444
Intermediate Similarity	0.7202	NPC471891
Intermediate Similarity	0.7198	NPC472845
Intermediate Similarity	0.7196	NPC46413
Intermediate Similarity	0.7181	NPC469592
Intermediate Similarity	0.7181	NPC471080
Intermediate Similarity	0.7181	NPC473757
Intermediate Similarity	0.7179	NPC473185
Intermediate Similarity	0.7167	NPC477861
Intermediate Similarity	0.7162	NPC477135
Intermediate Similarity	0.7156	NPC205403
Intermediate Similarity	0.7156	NPC469589
Intermediate Similarity	0.7156	NPC476116
Intermediate Similarity	0.7155	NPC469312
Intermediate Similarity	0.7155	NPC41318
Intermediate Similarity	0.7143	NPC86078
Intermediate Similarity	0.7143	NPC472443
Intermediate Similarity	0.7143	NPC270009
Intermediate Similarity	0.713	NPC475070
Intermediate Similarity	0.713	NPC469594
Intermediate Similarity	0.7129	NPC24594
Intermediate Similarity	0.7129	NPC472122
Intermediate Similarity	0.7123	NPC139291
Intermediate Similarity	0.7123	NPC48938
Intermediate Similarity	0.7123	NPC472108
Intermediate Similarity	0.7119	NPC472844
Intermediate Similarity	0.7115	NPC34508
Intermediate Similarity	0.7106	NPC6215
Intermediate Similarity	0.7105	NPC475602
Intermediate Similarity	0.7095	NPC326575
Intermediate Similarity	0.7091	NPC265576
Intermediate Similarity	0.7087	NPC304926
Intermediate Similarity	0.7087	NPC476041
Intermediate Similarity	0.7083	NPC473183
Intermediate Similarity	0.7076	NPC314954
Intermediate Similarity	0.7074	NPC250835
Intermediate Similarity	0.7074	NPC478157
Intermediate Similarity	0.7071	NPC473184
Intermediate Similarity	0.707	NPC473177
Intermediate Similarity	0.7067	NPC477065
Intermediate Similarity	0.7067	NPC158129
Intermediate Similarity	0.7061	NPC473180
Intermediate Similarity	0.7054	NPC470500
Intermediate Similarity	0.7049	NPC160898
Intermediate Similarity	0.7043	NPC183407
Intermediate Similarity	0.7034	NPC183426
Intermediate Similarity	0.7028	NPC472105
Intermediate Similarity	0.7028	NPC187827
Intermediate Similarity	0.7027	NPC249040
Intermediate Similarity	0.7014	NPC211997
Intermediate Similarity	0.7013	NPC312645
Intermediate Similarity	0.7004	NPC252251
Remote Similarity	0.6987	NPC475778
Remote Similarity	0.6983	NPC473310
Remote Similarity	0.6981	NPC141377
Remote Similarity	0.6978	NPC470505
Remote Similarity	0.6977	NPC476319
Remote Similarity	0.6974	NPC199667
Remote Similarity	0.6971	NPC317430
Remote Similarity	0.6968	NPC232130
Remote Similarity	0.6968	NPC229332
Remote Similarity	0.6967	NPC134586
Remote Similarity	0.6962	NPC475258
Remote Similarity	0.696	NPC478080
Remote Similarity	0.696	NPC475910
Remote Similarity	0.6958	NPC473182
Remote Similarity	0.6952	NPC472123
Remote Similarity	0.6952	NPC313791
Remote Similarity	0.6947	NPC474145
Remote Similarity	0.6947	NPC475288
Remote Similarity	0.6947	NPC475841
Remote Similarity	0.6946	NPC477531
Remote Similarity	0.6946	NPC476451
Remote Similarity	0.6943	NPC208284
Remote Similarity	0.6942	NPC28945
Remote Similarity	0.6938	NPC280548
Remote Similarity	0.6936	NPC155444
Remote Similarity	0.6934	NPC59269
Remote Similarity	0.6933	NPC191382
Remote Similarity	0.6933	NPC56109
Remote Similarity	0.693	NPC473181
Remote Similarity	0.693	NPC284678
Remote Similarity	0.6929	NPC325976
Remote Similarity	0.6923	NPC477533
Remote Similarity	0.692	NPC475338
Remote Similarity	0.692	NPC202503
Remote Similarity	0.692	NPC909
Remote Similarity	0.6919	NPC472586
Remote Similarity	0.6917	NPC469554
Remote Similarity	0.6916	NPC192270
Remote Similarity	0.6914	NPC473565
Remote Similarity	0.6911	NPC284141
Remote Similarity	0.6908	NPC476118
Remote Similarity	0.6904	NPC209174
Remote Similarity	0.6904	NPC326363
Remote Similarity	0.6901	NPC176199
Remote Similarity	0.6901	NPC215795
Remote Similarity	0.69	NPC234999
Remote Similarity	0.6898	NPC188387
Remote Similarity	0.6898	NPC163421
Remote Similarity	0.6898	NPC478081
Remote Similarity	0.6897	NPC477110
Remote Similarity	0.6894	NPC477532
Remote Similarity	0.6883	NPC89508
Remote Similarity	0.6881	NPC128751
Remote Similarity	0.6881	NPC246700
Remote Similarity	0.688	NPC473179
Remote Similarity	0.6875	NPC475253
Remote Similarity	0.6872	NPC472111
Remote Similarity	0.6867	NPC472285
Remote Similarity	0.6861	NPC212213
Remote Similarity	0.6858	NPC223427
Remote Similarity	0.6857	NPC477066
Remote Similarity	0.6856	NPC478158
Remote Similarity	0.6854	NPC68354
Remote Similarity	0.6849	NPC469497
Remote Similarity	0.6849	NPC106833
Remote Similarity	0.6847	NPC231342
Remote Similarity	0.6844	NPC41679
Remote Similarity	0.6842	NPC244741
Remote Similarity	0.684	NPC75634
Remote Similarity	0.6838	NPC477714
Remote Similarity	0.6833	NPC474177
Remote Similarity	0.6832	NPC288445
Remote Similarity	0.6831	NPC295228
Remote Similarity	0.6829	NPC473540
Remote Similarity	0.6824	NPC469928
Remote Similarity	0.6822	NPC478009
Remote Similarity	0.6822	NPC478010
Remote Similarity	0.6818	NPC323752
Remote Similarity	0.6816	NPC153042
Remote Similarity	0.6814	NPC476073
Remote Similarity	0.6814	NPC474116
Remote Similarity	0.6814	NPC155143
Remote Similarity	0.6814	NPC162730
Remote Similarity	0.6812	NPC61637
Remote Similarity	0.6811	NPC478006
Remote Similarity	0.6809	NPC193267
Remote Similarity	0.6809	NPC213530
Remote Similarity	0.6808	NPC203754
Remote Similarity	0.6808	NPC150048
Remote Similarity	0.6805	NPC474877
Remote Similarity	0.6803	NPC285343
Remote Similarity	0.6802	NPC133366
Remote Similarity	0.68	NPC303820
Remote Similarity	0.68	NPC106771

Drug Structure

NPD6977 OpenBabel08211711352D 39 46 0 0 1 0 0 0 0 0999 V2000 -0.7931 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 3.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 2.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 1.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 0.9830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3213 1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 0.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3446 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 3.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 0.5598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3777 4.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 3.2656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6903 0.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7929 1.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 4.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 1.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 0.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 4.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 3.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 0.8393 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 -1.7932 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 5.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 3.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 29 1 0 0 0 0 3 35 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 15 29 1 6 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 12 1 1 0 0 0 18 31 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 28 1 6 0 0 0 25 35 1 0 0 0 0 26 30 2 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 1 0 0 0 28 1 1 1 0 0 0 28 32 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001064; DCL000016
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72271
ChEBI
CAS Number

Drug Properties

Molecular Weight	482.20
ALogP	-1.6477
MLogP	3.66
XLogP	3.882
HDA	8
HBD	3
Rotatable Bonds	7
TPSA	93.17
RO5 Violation	0