NPASS drugs

Drug Information

Drug ID:	NPD4897
Drug Name:	LE-SN38
Molecular Formula:	C22H20N2O5
Canonical SMILES:	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O
Standard InCHI:	InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
Standard InCHIKey:	FJHBVJOVLFPMQE-QFIPXVFZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4897

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	240
0.1-0.2	1264
0.2-0.3	5401
0.3-0.4	7197
0.4-0.5	11832
0.5-0.6	3097
0.6-0.7	1662
0.7-0.8	186
0.8-0.85	3
0.85-0.9	5
0.9-0.95	0
0.95-1	3

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	0.9947	NPC151781
High Similarity	0.9947	NPC316181
High Similarity	0.9947	NPC74562
High Similarity	0.8966	NPC128115
High Similarity	0.8895	NPC129909
High Similarity	0.8594	NPC61435
High Similarity	0.8586	NPC311858
High Similarity	0.8579	NPC192674
Intermediate Similarity	0.8482	NPC470003
Intermediate Similarity	0.822	NPC28848
Intermediate Similarity	0.822	NPC14325
Intermediate Similarity	0.7847	NPC53344
Intermediate Similarity	0.7826	NPC211813
Intermediate Similarity	0.7799	NPC474145
Intermediate Similarity	0.7799	NPC475841
Intermediate Similarity	0.7773	NPC477548
Intermediate Similarity	0.7746	NPC472098
Intermediate Similarity	0.7742	NPC472099
Intermediate Similarity	0.7729	NPC249040
Intermediate Similarity	0.7714	NPC472111
Intermediate Similarity	0.7689	NPC477549
Intermediate Similarity	0.7642	NPC82548
Intermediate Similarity	0.7639	NPC469928
Intermediate Similarity	0.7621	NPC470784
Intermediate Similarity	0.7621	NPC470785
Intermediate Similarity	0.7621	NPC474183
Intermediate Similarity	0.7611	NPC272549
Intermediate Similarity	0.7594	NPC270918
Intermediate Similarity	0.7577	NPC184680
Intermediate Similarity	0.7574	NPC472435
Intermediate Similarity	0.7573	NPC276517
Intermediate Similarity	0.7571	NPC295898
Intermediate Similarity	0.7536	NPC476098
Intermediate Similarity	0.7534	NPC157931
Intermediate Similarity	0.7512	NPC280714
Intermediate Similarity	0.7479	NPC472436
Intermediate Similarity	0.7464	NPC212213
Intermediate Similarity	0.7464	NPC239954
Intermediate Similarity	0.7453	NPC53144
Intermediate Similarity	0.7453	NPC200836
Intermediate Similarity	0.7445	NPC323752
Intermediate Similarity	0.7445	NPC323198
Intermediate Similarity	0.7444	NPC473449
Intermediate Similarity	0.7435	NPC475816
Intermediate Similarity	0.743	NPC88008
Intermediate Similarity	0.7422	NPC311906
Intermediate Similarity	0.7419	NPC264176
Intermediate Similarity	0.7416	NPC156704
Intermediate Similarity	0.7402	NPC194040
Intermediate Similarity	0.7391	NPC82472
Intermediate Similarity	0.7381	NPC168911
Intermediate Similarity	0.7366	NPC66083
Intermediate Similarity	0.7361	NPC469589
Intermediate Similarity	0.7357	NPC14288
Intermediate Similarity	0.7354	NPC478141
Intermediate Similarity	0.7349	NPC193238
Intermediate Similarity	0.7333	NPC319232
Intermediate Similarity	0.7333	NPC24370
Intermediate Similarity	0.733	NPC96321
Intermediate Similarity	0.7328	NPC99891
Intermediate Similarity	0.7325	NPC474192
Intermediate Similarity	0.7325	NPC475720
Intermediate Similarity	0.7318	NPC152768
Intermediate Similarity	0.7318	NPC148183
Intermediate Similarity	0.7315	NPC287208
Intermediate Similarity	0.7308	NPC472434
Intermediate Similarity	0.7301	NPC34580
Intermediate Similarity	0.7301	NPC118559
Intermediate Similarity	0.7301	NPC304307
Intermediate Similarity	0.7301	NPC257851
Intermediate Similarity	0.7301	NPC124920
Intermediate Similarity	0.73	NPC473800
Intermediate Similarity	0.729	NPC223427
Intermediate Similarity	0.7281	NPC476116
Intermediate Similarity	0.7281	NPC174672
Intermediate Similarity	0.7281	NPC174758
Intermediate Similarity	0.7277	NPC280272
Intermediate Similarity	0.7273	NPC198673
Intermediate Similarity	0.7269	NPC100547
Intermediate Similarity	0.7261	NPC478006
Intermediate Similarity	0.7256	NPC47059
Intermediate Similarity	0.7256	NPC329708
Intermediate Similarity	0.7256	NPC264166
Intermediate Similarity	0.7256	NPC274291
Intermediate Similarity	0.7256	NPC475070
Intermediate Similarity	0.7256	NPC118832
Intermediate Similarity	0.7256	NPC165349
Intermediate Similarity	0.7252	NPC469594
Intermediate Similarity	0.7252	NPC303658
Intermediate Similarity	0.7251	NPC90229
Intermediate Similarity	0.7248	NPC471304
Intermediate Similarity	0.7248	NPC85273
Intermediate Similarity	0.724	NPC330009
Intermediate Similarity	0.7237	NPC95240
Intermediate Similarity	0.7237	NPC322135
Intermediate Similarity	0.7237	NPC223409
Intermediate Similarity	0.7236	NPC65080
Intermediate Similarity	0.7227	NPC181081
Intermediate Similarity	0.7227	NPC471080
Intermediate Similarity	0.7227	NPC469592
Intermediate Similarity	0.7225	NPC261251
Intermediate Similarity	0.7224	NPC315467
Intermediate Similarity	0.722	NPC320394
Intermediate Similarity	0.722	NPC313804
Intermediate Similarity	0.722	NPC315804
Intermediate Similarity	0.7217	NPC284888
Intermediate Similarity	0.7212	NPC21638
Intermediate Similarity	0.7208	NPC303374
Intermediate Similarity	0.7207	NPC469727
Intermediate Similarity	0.72	NPC220851
Intermediate Similarity	0.7195	NPC478010
Intermediate Similarity	0.7195	NPC478009
Intermediate Similarity	0.7193	NPC471762
Intermediate Similarity	0.7193	NPC194740
Intermediate Similarity	0.719	NPC230403
Intermediate Similarity	0.7181	NPC214142
Intermediate Similarity	0.7174	NPC54803
Intermediate Similarity	0.7174	NPC321592
Intermediate Similarity	0.7171	NPC176127
Intermediate Similarity	0.7169	NPC5145
Intermediate Similarity	0.7167	NPC329982
Intermediate Similarity	0.7167	NPC314882
Intermediate Similarity	0.7163	NPC183805
Intermediate Similarity	0.7156	NPC57994
Intermediate Similarity	0.7156	NPC289299
Intermediate Similarity	0.715	NPC171171
Intermediate Similarity	0.715	NPC329793
Intermediate Similarity	0.715	NPC315491
Intermediate Similarity	0.715	NPC45459
Intermediate Similarity	0.7149	NPC266931
Intermediate Similarity	0.7143	NPC141053
Intermediate Similarity	0.7143	NPC74360
Intermediate Similarity	0.7143	NPC277350
Intermediate Similarity	0.7136	NPC306376
Intermediate Similarity	0.7131	NPC469734
Intermediate Similarity	0.713	NPC305984
Intermediate Similarity	0.7125	NPC189079
Intermediate Similarity	0.7123	NPC245916
Intermediate Similarity	0.7116	NPC471944
Intermediate Similarity	0.7112	NPC33064
Intermediate Similarity	0.7112	NPC245055
Intermediate Similarity	0.711	NPC474905
Intermediate Similarity	0.7109	NPC279401
Intermediate Similarity	0.7109	NPC79293
Intermediate Similarity	0.7103	NPC241024
Intermediate Similarity	0.7103	NPC32200
Intermediate Similarity	0.7101	NPC314002
Intermediate Similarity	0.7098	NPC314270
Intermediate Similarity	0.7091	NPC309845
Intermediate Similarity	0.7087	NPC260909
Intermediate Similarity	0.7085	NPC322064
Intermediate Similarity	0.7085	NPC274982
Intermediate Similarity	0.7083	NPC133609
Intermediate Similarity	0.7083	NPC123019
Intermediate Similarity	0.7074	NPC470126
Intermediate Similarity	0.7074	NPC186351
Intermediate Similarity	0.7073	NPC24864
Intermediate Similarity	0.7072	NPC478074
Intermediate Similarity	0.707	NPC213308
Intermediate Similarity	0.7069	NPC220852
Intermediate Similarity	0.7067	NPC204385
Intermediate Similarity	0.7067	NPC66210
Intermediate Similarity	0.7062	NPC55493
Intermediate Similarity	0.7062	NPC99666
Intermediate Similarity	0.7059	NPC326575
Intermediate Similarity	0.7059	NPC283152
Intermediate Similarity	0.7056	NPC102008
Intermediate Similarity	0.7054	NPC312645
Intermediate Similarity	0.7053	NPC204717
Intermediate Similarity	0.7052	NPC478012
Intermediate Similarity	0.7052	NPC478011
Intermediate Similarity	0.7051	NPC285343
Intermediate Similarity	0.7051	NPC476115
Intermediate Similarity	0.7051	NPC184225
Intermediate Similarity	0.7046	NPC188400
Intermediate Similarity	0.7046	NPC316224
Intermediate Similarity	0.7045	NPC314056
Intermediate Similarity	0.7044	NPC312872
Intermediate Similarity	0.7044	NPC303225
Intermediate Similarity	0.7043	NPC66777
Intermediate Similarity	0.704	NPC477979
Intermediate Similarity	0.704	NPC16066
Intermediate Similarity	0.7033	NPC472323
Intermediate Similarity	0.7028	NPC307963
Intermediate Similarity	0.7027	NPC235900
Intermediate Similarity	0.7027	NPC112206
Intermediate Similarity	0.7027	NPC202605
Intermediate Similarity	0.7024	NPC314176
Intermediate Similarity	0.7024	NPC72980
Intermediate Similarity	0.701	NPC288943
Intermediate Similarity	0.701	NPC84347
Intermediate Similarity	0.7009	NPC474188
Intermediate Similarity	0.7009	NPC74969
Intermediate Similarity	0.7005	NPC199277
Intermediate Similarity	0.7005	NPC135887
Intermediate Similarity	0.7005	NPC220765
Intermediate Similarity	0.7	NPC475910
Remote Similarity	0.6996	NPC195788
Remote Similarity	0.6996	NPC478080
Remote Similarity	0.6996	NPC237901

Drug Structure

NPD4897 OpenBabel08211706322D 31 35 0 0 1 0 0 0 0 0999 V2000 -6.6610 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3951 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5553 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5556 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3953 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 -0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7158 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 1.4546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8764 1.4553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2758 -0.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -1.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 1.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 2.3349 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 -9.2760 -1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 3.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 21 29 1 0 0 0 0 22 4 1 1 0 0 0 22 28 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001345; DIB003830
DrugBank	DB05482
ChEMBL	CHEMBL837
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104842
ChEBI	8988
CAS Number	86639-52-3

Drug Properties

Molecular Weight	392.14
ALogP	-1.7404
MLogP	3.11
XLogP	1.851
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	99.96
RO5 Violation	0