NPASS drugs

Drug Information

Drug ID:	NPD6717
Drug Name:
Molecular Formula:	C27H23N3O4
Canonical SMILES:	OC[C@@]1(OC)CC2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CN=C2O
Standard InCHI:	InChI=1S/C27H23N3O4/c1-26-27(13-31,33-2)11-19(34-26)29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(26)24(20)23(21)29/h3-10,19,31H,11-13H2,1-2H3,(H,28,32)/t19?,26-,27-/m0/s1
Standard InCHIKey:	NMMGUHANGUWNBN-OGLOGDKOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6717

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	377
0.1-0.2	1691
0.2-0.3	8831
0.3-0.4	13072
0.4-0.5	3944
0.5-0.6	1906
0.6-0.7	1015
0.7-0.8	48
0.8-0.85	2
0.85-0.9	0
0.9-0.95	4
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
High Similarity	0.9234	NPC263937
High Similarity	0.9234	NPC94428
High Similarity	0.9126	NPC313884
High Similarity	0.9126	NPC98371
Intermediate Similarity	0.8311	NPC107836
Intermediate Similarity	0.8168	NPC195314
Intermediate Similarity	0.7814	NPC294620
Intermediate Similarity	0.7741	NPC1203
Intermediate Similarity	0.7729	NPC472207
Intermediate Similarity	0.7724	NPC279589
Intermediate Similarity	0.7692	NPC45048
Intermediate Similarity	0.7512	NPC473178
Intermediate Similarity	0.7512	NPC62510
Intermediate Similarity	0.7455	NPC31700
Intermediate Similarity	0.7441	NPC472842
Intermediate Similarity	0.7418	NPC32200
Intermediate Similarity	0.7345	NPC469312
Intermediate Similarity	0.7345	NPC41318
Intermediate Similarity	0.734	NPC56618
Intermediate Similarity	0.7333	NPC132642
Intermediate Similarity	0.7301	NPC471506
Intermediate Similarity	0.7295	NPC472846
Intermediate Similarity	0.7293	NPC183426
Intermediate Similarity	0.7284	NPC472843
Intermediate Similarity	0.7282	NPC314394
Intermediate Similarity	0.7273	NPC473177
Intermediate Similarity	0.7249	NPC227908
Intermediate Similarity	0.7234	NPC473565
Intermediate Similarity	0.7217	NPC476492
Intermediate Similarity	0.7195	NPC469589
Intermediate Similarity	0.7192	NPC158129
Intermediate Similarity	0.7184	NPC133261
Intermediate Similarity	0.7167	NPC132329
Intermediate Similarity	0.7163	NPC472444
Intermediate Similarity	0.7136	NPC211997
Intermediate Similarity	0.7123	NPC477135
Intermediate Similarity	0.7101	NPC81175
Intermediate Similarity	0.7101	NPC472443
Intermediate Similarity	0.7095	NPC473189
Intermediate Similarity	0.7087	NPC134586
Intermediate Similarity	0.7087	NPC472122
Intermediate Similarity	0.7087	NPC24594
Intermediate Similarity	0.7081	NPC19679
Intermediate Similarity	0.7072	NPC314957
Intermediate Similarity	0.7066	NPC471564
Intermediate Similarity	0.7049	NPC476493
Intermediate Similarity	0.7037	NPC205403
Intermediate Similarity	0.7031	NPC86078
Intermediate Similarity	0.7022	NPC94157
Intermediate Similarity	0.7019	NPC270009
Intermediate Similarity	0.7012	NPC160898
Intermediate Similarity	0.7009	NPC5145
Intermediate Similarity	0.7009	NPC472844
Intermediate Similarity	0.7009	NPC475422
Remote Similarity	0.6996	NPC473185
Remote Similarity	0.6995	NPC46413
Remote Similarity	0.6986	NPC472105
Remote Similarity	0.6986	NPC187827
Remote Similarity	0.6982	NPC475841
Remote Similarity	0.6982	NPC474145
Remote Similarity	0.6975	NPC473183
Remote Similarity	0.6972	NPC102008
Remote Similarity	0.6972	NPC212213
Remote Similarity	0.6971	NPC326575
Remote Similarity	0.6963	NPC95783
Remote Similarity	0.6962	NPC473184
Remote Similarity	0.6943	NPC469594
Remote Similarity	0.6934	NPC476319
Remote Similarity	0.6927	NPC474188
Remote Similarity	0.6923	NPC193761
Remote Similarity	0.692	NPC87755
Remote Similarity	0.6919	NPC472110
Remote Similarity	0.6919	NPC48938
Remote Similarity	0.6919	NPC472109
Remote Similarity	0.6917	NPC471782
Remote Similarity	0.6917	NPC471583
Remote Similarity	0.6916	NPC478074
Remote Similarity	0.6916	NPC469592
Remote Similarity	0.6916	NPC471080
Remote Similarity	0.6904	NPC285343
Remote Similarity	0.6899	NPC472845
Remote Similarity	0.6895	NPC149708
Remote Similarity	0.6894	NPC252251
Remote Similarity	0.6894	NPC253580
Remote Similarity	0.6892	NPC475774
Remote Similarity	0.6883	NPC131273
Remote Similarity	0.6883	NPC477533
Remote Similarity	0.6883	NPC473441
Remote Similarity	0.6875	NPC472586
Remote Similarity	0.6875	NPC329688
Remote Similarity	0.6875	NPC278540
Remote Similarity	0.6875	NPC189812
Remote Similarity	0.6872	NPC473180
Remote Similarity	0.6872	NPC311451
Remote Similarity	0.6872	NPC475778
Remote Similarity	0.6872	NPC284141
Remote Similarity	0.6861	NPC314648
Remote Similarity	0.6856	NPC472027
Remote Similarity	0.6851	NPC470126
Remote Similarity	0.6849	NPC473182
Remote Similarity	0.6842	NPC473757
Remote Similarity	0.6835	NPC477531
Remote Similarity	0.683	NPC472111
Remote Similarity	0.6827	NPC34508
Remote Similarity	0.6826	NPC312645
Remote Similarity	0.6822	NPC33949
Remote Similarity	0.6818	NPC239954
Remote Similarity	0.6816	NPC471891
Remote Similarity	0.6809	NPC202503
Remote Similarity	0.68	NPC473362
Remote Similarity	0.68	NPC166492
Remote Similarity	0.6793	NPC209174
Remote Similarity	0.6789	NPC198673
Remote Similarity	0.6786	NPC475070
Remote Similarity	0.6786	NPC470500
Remote Similarity	0.6784	NPC234999
Remote Similarity	0.6784	NPC288445
Remote Similarity	0.6784	NPC126066
Remote Similarity	0.6784	NPC199667
Remote Similarity	0.6783	NPC251936
Remote Similarity	0.6781	NPC477532
Remote Similarity	0.6778	NPC220852
Remote Similarity	0.6777	NPC477861
Remote Similarity	0.6776	NPC15102
Remote Similarity	0.6765	NPC475253
Remote Similarity	0.6763	NPC28945
Remote Similarity	0.6761	NPC472108
Remote Similarity	0.6761	NPC139291
Remote Similarity	0.6759	NPC128751
Remote Similarity	0.6759	NPC246700
Remote Similarity	0.6754	NPC208284
Remote Similarity	0.6753	NPC472285
Remote Similarity	0.6752	NPC162748
Remote Similarity	0.6749	NPC217554
Remote Similarity	0.6746	NPC313791
Remote Similarity	0.6745	NPC15840
Remote Similarity	0.6742	NPC168911
Remote Similarity	0.674	NPC473181
Remote Similarity	0.6739	NPC478157
Remote Similarity	0.6736	NPC11408
Remote Similarity	0.6731	NPC280548
Remote Similarity	0.6729	NPC284678
Remote Similarity	0.6729	NPC472294
Remote Similarity	0.6728	NPC469497
Remote Similarity	0.6728	NPC106833
Remote Similarity	0.6727	NPC231342
Remote Similarity	0.6726	NPC53344
Remote Similarity	0.6726	NPC314297
Remote Similarity	0.6726	NPC315545
Remote Similarity	0.6712	NPC79293
Remote Similarity	0.6712	NPC279401
Remote Similarity	0.6711	NPC470505
Remote Similarity	0.6711	NPC314834
Remote Similarity	0.6709	NPC6215
Remote Similarity	0.6709	NPC110151
Remote Similarity	0.6709	NPC470873
Remote Similarity	0.6699	NPC126492
Remote Similarity	0.6699	NPC476118
Remote Similarity	0.6698	NPC188387
Remote Similarity	0.6698	NPC163421
Remote Similarity	0.6697	NPC153042
Remote Similarity	0.6697	NPC229332
Remote Similarity	0.6696	NPC61637
Remote Similarity	0.6696	NPC470931
Remote Similarity	0.6696	NPC89508
Remote Similarity	0.6695	NPC242446
Remote Similarity	0.6695	NPC475476
Remote Similarity	0.6695	NPC476818
Remote Similarity	0.6695	NPC473179
Remote Similarity	0.6683	NPC81229
Remote Similarity	0.6683	NPC317430
Remote Similarity	0.6683	NPC255229
Remote Similarity	0.6682	NPC203754
Remote Similarity	0.6682	NPC472104
Remote Similarity	0.6682	NPC150048
Remote Similarity	0.6682	NPC249040
Remote Similarity	0.6682	NPC121903
Remote Similarity	0.6681	NPC313796
Remote Similarity	0.6681	NPC314552
Remote Similarity	0.6681	NPC304926
Remote Similarity	0.6681	NPC476041
Remote Similarity	0.6681	NPC314855
Remote Similarity	0.6681	NPC313345
Remote Similarity	0.6681	NPC315638
Remote Similarity	0.6681	NPC304183
Remote Similarity	0.6681	NPC476997
Remote Similarity	0.6681	NPC476106
Remote Similarity	0.6667	NPC476116
Remote Similarity	0.6667	NPC472434
Remote Similarity	0.6667	NPC160527
Remote Similarity	0.6667	NPC223427
Remote Similarity	0.6667	NPC314573
Remote Similarity	0.6667	NPC473650
Remote Similarity	0.6667	NPC478032
Remote Similarity	0.6667	NPC469743
Remote Similarity	0.6667	NPC470508
Remote Similarity	0.6667	NPC471294
Remote Similarity	0.6667	NPC250835
Remote Similarity	0.6653	NPC94541
Remote Similarity	0.6653	NPC473806

Drug Structure

NPD6717 OpenBabel08211710072D 36 43 0 0 1 0 0 0 0 0999 V2000 1.3489 -0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -0.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 0.3897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6058 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 2.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1472 -0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8641 3.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 0.9409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.3898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 -0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 3.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -1.0543 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 1.9268 -1.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 4.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 33 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 29 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 25 32 1 0 0 0 0 26 27 1 6 0 0 0 26 30 1 0 0 0 0 26 34 1 0 0 0 0 27 13 1 1 0 0 0 27 33 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000402
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9868524
ChEBI
CAS Number

Drug Properties

Molecular Weight	453.17
ALogP	-1.2918
MLogP	3.66
XLogP	3.985
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	81.14
RO5 Violation	0