NPASS drugs

Drug Information

Drug ID:	NPD7663
Drug Name:
Molecular Formula:	C32H28N6O8
Canonical SMILES:	C[C@@H](n1c(=O)c2cccc3c2c(c1=O)cc(c3)N(=O)=O)CNCCNC[C@H](n1c(=O)c2cccc3c2c(c1=O)cc(c3)N(=O)=O)C
Standard InCHI:	InChI=1S/C32H28N6O8/c1-17(35-29(39)23-7-3-5-19-11-21(37(43)44)13-25(27(19)23)31(35)41)15-33-9-10-34-16-18(2)36-30(40)24-8-4-6-20-12-22(38(45)46)14-26(28(20)24)32(36)42/h3-8,11-14,17-18,33-34H,9-10,15-16H2,1-2H3/t17-,18-/m1/s1
Standard InCHIKey:	PXBZKHOQHTVCSQ-QZTJIDSGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7663

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	351
0.1-0.2	2041
0.2-0.3	9752
0.3-0.4	12686
0.4-0.5	4806
0.5-0.6	1167
0.6-0.7	87
0.7-0.8	0
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
Remote Similarity	0.6978	NPC242269
Remote Similarity	0.6933	NPC126458
Remote Similarity	0.6859	NPC313293
Remote Similarity	0.6721	NPC63047
Remote Similarity	0.6721	NPC475248
Remote Similarity	0.6648	NPC36836
Remote Similarity	0.6648	NPC63370
Remote Similarity	0.6632	NPC470317
Remote Similarity	0.6632	NPC470205
Remote Similarity	0.6626	NPC79698
Remote Similarity	0.6611	NPC222029
Remote Similarity	0.6593	NPC469741
Remote Similarity	0.6587	NPC473962
Remote Similarity	0.6585	NPC322433
Remote Similarity	0.6562	NPC226143
Remote Similarity	0.6509	NPC162417
Remote Similarity	0.6509	NPC316104
Remote Similarity	0.6497	NPC109787
Remote Similarity	0.6484	NPC276085
Remote Similarity	0.6463	NPC192533
Remote Similarity	0.644	NPC286994
Remote Similarity	0.6425	NPC66936
Remote Similarity	0.6392	NPC133003
Remote Similarity	0.638	NPC475915
Remote Similarity	0.6379	NPC471164
Remote Similarity	0.6335	NPC14849
Remote Similarity	0.6307	NPC469537
Remote Similarity	0.6278	NPC473329
Remote Similarity	0.6277	NPC473484
Remote Similarity	0.6276	NPC141612
Remote Similarity	0.6276	NPC17273
Remote Similarity	0.6276	NPC135601
Remote Similarity	0.6264	NPC469560
Remote Similarity	0.6242	NPC268534
Remote Similarity	0.623	NPC328611
Remote Similarity	0.6229	NPC130251
Remote Similarity	0.6221	NPC474473
Remote Similarity	0.622	NPC27833
Remote Similarity	0.6218	NPC131450
Remote Similarity	0.6218	NPC147298
Remote Similarity	0.6218	NPC182057
Remote Similarity	0.6209	NPC117032
Remote Similarity	0.6205	NPC2982
Remote Similarity	0.6203	NPC189116
Remote Similarity	0.6198	NPC471743
Remote Similarity	0.6181	NPC324091
Remote Similarity	0.6176	NPC280807
Remote Similarity	0.6176	NPC314431
Remote Similarity	0.6176	NPC472245
Remote Similarity	0.6173	NPC471742
Remote Similarity	0.6171	NPC83214
Remote Similarity	0.6162	NPC104345
Remote Similarity	0.6158	NPC472118
Remote Similarity	0.615	NPC176983
Remote Similarity	0.6145	NPC472242
Remote Similarity	0.6138	NPC279527
Remote Similarity	0.6138	NPC214960
Remote Similarity	0.6127	NPC34837
Remote Similarity	0.6102	NPC2823
Remote Similarity	0.6094	NPC161861
Remote Similarity	0.609	NPC473418
Remote Similarity	0.6089	NPC190945
Remote Similarity	0.6084	NPC257490
Remote Similarity	0.6064	NPC99632
Remote Similarity	0.6064	NPC282339
Remote Similarity	0.6062	NPC248862
Remote Similarity	0.6057	NPC471123
Remote Similarity	0.605	NPC477998
Remote Similarity	0.6043	NPC154478
Remote Similarity	0.6036	NPC472244
Remote Similarity	0.6036	NPC470343
Remote Similarity	0.6032	NPC113056
Remote Similarity	0.6032	NPC328270
Remote Similarity	0.6032	NPC138293
Remote Similarity	0.6024	NPC279385
Remote Similarity	0.6024	NPC179605
Remote Similarity	0.6023	NPC150863
Remote Similarity	0.6022	NPC84317
Remote Similarity	0.602	NPC128582
Remote Similarity	0.6013	NPC434
Remote Similarity	0.6013	NPC55529
Remote Similarity	0.6012	NPC473573
Remote Similarity	0.6011	NPC225319
Remote Similarity	0.6011	NPC301760
Remote Similarity	0.601	NPC21429
Remote Similarity	0.6	NPC229484
Remote Similarity	0.6	NPC252794
Remote Similarity	0.599	NPC276430
Remote Similarity	0.5988	NPC57051
Remote Similarity	0.5988	NPC103292
Remote Similarity	0.5987	NPC167336
Remote Similarity	0.5979	NPC194881
Remote Similarity	0.5978	NPC206592
Remote Similarity	0.5978	NPC472241
Remote Similarity	0.597	NPC292675
Remote Similarity	0.5968	NPC473297
Remote Similarity	0.5964	NPC177684
Remote Similarity	0.5964	NPC291962
Remote Similarity	0.5961	NPC272458
Remote Similarity	0.5952	NPC39818
Remote Similarity	0.5951	NPC246904
Remote Similarity	0.595	NPC473615
Remote Similarity	0.5947	NPC21174
Remote Similarity	0.5947	NPC271797
Remote Similarity	0.5936	NPC29285
Remote Similarity	0.5934	NPC478039
Remote Similarity	0.593	NPC209389
Remote Similarity	0.5928	NPC161956
Remote Similarity	0.5928	NPC258531
Remote Similarity	0.5928	NPC112373
Remote Similarity	0.5928	NPC473743
Remote Similarity	0.5926	NPC248117
Remote Similarity	0.5926	NPC472102
Remote Similarity	0.5926	NPC309531
Remote Similarity	0.5918	NPC260075
Remote Similarity	0.5917	NPC254698
Remote Similarity	0.5914	NPC295021
Remote Similarity	0.5909	NPC300299
Remote Similarity	0.5905	NPC317701
Remote Similarity	0.5904	NPC61013
Remote Similarity	0.5904	NPC113946
Remote Similarity	0.5902	NPC254798
Remote Similarity	0.59	NPC259626
Remote Similarity	0.5897	NPC239854
Remote Similarity	0.5897	NPC469726
Remote Similarity	0.5897	NPC329338
Remote Similarity	0.5896	NPC308943
Remote Similarity	0.5896	NPC222561
Remote Similarity	0.5895	NPC286871
Remote Similarity	0.5891	NPC473666
Remote Similarity	0.5885	NPC182131
Remote Similarity	0.5882	NPC216550
Remote Similarity	0.588	NPC471741
Remote Similarity	0.5879	NPC313850
Remote Similarity	0.5877	NPC329833
Remote Similarity	0.5875	NPC472846
Remote Similarity	0.5873	NPC193410
Remote Similarity	0.5873	NPC473003
Remote Similarity	0.5873	NPC36495
Remote Similarity	0.5866	NPC472243
Remote Similarity	0.5862	NPC473298
Remote Similarity	0.5851	NPC469536
Remote Similarity	0.585	NPC2933
Remote Similarity	0.5846	NPC139085
Remote Similarity	0.5846	NPC251212
Remote Similarity	0.5846	NPC214626
Remote Similarity	0.5845	NPC162440
Remote Similarity	0.5842	NPC73644
Remote Similarity	0.5838	NPC237188
Remote Similarity	0.5833	NPC470301
Remote Similarity	0.5821	NPC99939
Remote Similarity	0.5821	NPC308931
Remote Similarity	0.5816	NPC475097
Remote Similarity	0.5813	NPC79618
Remote Similarity	0.5808	NPC475094
Remote Similarity	0.5805	NPC179224
Remote Similarity	0.5805	NPC187231
Remote Similarity	0.5801	NPC472207
Remote Similarity	0.58	NPC256288
Remote Similarity	0.58	NPC477159
Remote Similarity	0.5797	NPC472540
Remote Similarity	0.5797	NPC470787
Remote Similarity	0.5797	NPC472539
Remote Similarity	0.5795	NPC318183
Remote Similarity	0.5795	NPC292265
Remote Similarity	0.5789	NPC106118
Remote Similarity	0.5787	NPC475427
Remote Similarity	0.5778	NPC315051
Remote Similarity	0.5775	NPC473002
Remote Similarity	0.5773	NPC167724
Remote Similarity	0.5773	NPC223595
Remote Similarity	0.5773	NPC224970
Remote Similarity	0.5771	NPC467063
Remote Similarity	0.5769	NPC478040
Remote Similarity	0.5769	NPC472542
Remote Similarity	0.5769	NPC323726
Remote Similarity	0.5769	NPC472541
Remote Similarity	0.5765	NPC96901
Remote Similarity	0.5758	NPC473001
Remote Similarity	0.5756	NPC476460
Remote Similarity	0.5751	NPC472106
Remote Similarity	0.5748	NPC477065
Remote Similarity	0.5747	NPC111428
Remote Similarity	0.5746	NPC316202
Remote Similarity	0.5746	NPC22082
Remote Similarity	0.5746	NPC186284
Remote Similarity	0.5745	NPC478076
Remote Similarity	0.5739	NPC53044
Remote Similarity	0.5739	NPC207428
Remote Similarity	0.5738	NPC136002
Remote Similarity	0.5737	NPC123241
Remote Similarity	0.5736	NPC470548
Remote Similarity	0.5735	NPC316405
Remote Similarity	0.5729	NPC472101
Remote Similarity	0.5729	NPC472120
Remote Similarity	0.5728	NPC471386
Remote Similarity	0.5723	NPC38262
Remote Similarity	0.5723	NPC119326
Remote Similarity	0.5722	NPC319645
Remote Similarity	0.5722	NPC154602

Drug Structure

NPD7663 OpenBabel08211712032D 48 53 0 0 1 0 0 0 0 0999 V2000 -2.2765 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 4.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -6.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -6.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -5.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -5.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 4.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -3.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -1.8556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2765 3.3406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7235 -5.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 4.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -3.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 4.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -3.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -2.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 4.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -0.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 1.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -2.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 3.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -4.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 5.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -3.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 1.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -1.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 5.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -3.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -5.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 6.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 5.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 0.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 1.6085 0.0000 H 0 0 0 0 0 0 0 0 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 19 1 0 0 0 0 6 20 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 20 2 0 0 0 0 12 22 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 22 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 1 1 6 0 0 0 17 35 1 0 0 0 0 18 2 1 1 0 0 0 18 36 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 32 1 0 0 0 0 29 35 1 0 0 0 0 29 39 2 0 0 0 0 30 36 1 0 0 0 0 30 40 2 0 0 0 0 31 35 1 0 0 0 0 31 41 2 0 0 0 0 32 36 1 0 0 0 0 32 42 2 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 37 43 2 0 0 0 0 37 44 2 0 0 0 0 38 45 2 0 0 0 0 38 46 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007545
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	624.20
ALogP	-0.989
MLogP	3.44
XLogP	4.924
HDA	8
HBD	2
Rotatable Bonds	15
TPSA	185.1
RO5 Violation	1