NPASS drugs

Drug Information

Drug ID:	NPD7729
Drug Name:
Molecular Formula:	C32H43N5O4
Canonical SMILES:	COc1cc2c(cc1OCCCN1CCCCC1)nccc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C
Standard InCHI:	InChI=1S/C32H43N5O4/c1-24(2)41-26-10-8-25(9-11-26)34-32(38)37-19-17-36(18-20-37)29-12-13-33-28-23-31(30(39-3)22-27(28)29)40-21-7-16-35-14-5-4-6-15-35/h8-13,22-24H,4-7,14-21H2,1-3H3,(H,34,38)
Standard InCHIKey:	SGVQMZVRLBDVCF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7729

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	487
0.1-0.2	3352
0.2-0.3	9504
0.3-0.4	6012
0.4-0.5	8131
0.5-0.6	2308
0.6-0.7	933
0.7-0.8	157
0.8-0.85	6
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	0.8082	NPC290689
Intermediate Similarity	0.8067	NPC56271
Intermediate Similarity	0.8018	NPC16452
Intermediate Similarity	0.8018	NPC476581
Intermediate Similarity	0.8018	NPC36229
Intermediate Similarity	0.8017	NPC295228
Intermediate Similarity	0.7953	NPC476578
Intermediate Similarity	0.7953	NPC476582
Intermediate Similarity	0.7953	NPC4071
Intermediate Similarity	0.788	NPC31930
Intermediate Similarity	0.7851	NPC280272
Intermediate Similarity	0.7812	NPC162530
Intermediate Similarity	0.7768	NPC112206
Intermediate Similarity	0.7768	NPC53069
Intermediate Similarity	0.7768	NPC202768
Intermediate Similarity	0.7768	NPC202605
Intermediate Similarity	0.7768	NPC296482
Intermediate Similarity	0.7757	NPC133140
Intermediate Similarity	0.7757	NPC195268
Intermediate Similarity	0.7752	NPC315957
Intermediate Similarity	0.7703	NPC313189
Intermediate Similarity	0.7679	NPC123976
Intermediate Similarity	0.7679	NPC167860
Intermediate Similarity	0.7655	NPC266931
Intermediate Similarity	0.7632	NPC473513
Intermediate Similarity	0.7617	NPC201508
Intermediate Similarity	0.7613	NPC285558
Intermediate Similarity	0.7611	NPC316981
Intermediate Similarity	0.7611	NPC96405
Intermediate Similarity	0.7611	NPC171409
Intermediate Similarity	0.7565	NPC193267
Intermediate Similarity	0.7565	NPC213530
Intermediate Similarity	0.7553	NPC255800
Intermediate Similarity	0.7553	NPC96584
Intermediate Similarity	0.7545	NPC135549
Intermediate Similarity	0.7522	NPC173080
Intermediate Similarity	0.7511	NPC234197
Intermediate Similarity	0.7489	NPC17565
Intermediate Similarity	0.7477	NPC232727
Intermediate Similarity	0.7458	NPC314954
Intermediate Similarity	0.7455	NPC264166
Intermediate Similarity	0.7455	NPC274291
Intermediate Similarity	0.7455	NPC118832
Intermediate Similarity	0.7455	NPC47059
Intermediate Similarity	0.7455	NPC165349
Intermediate Similarity	0.7455	NPC329708
Intermediate Similarity	0.7432	NPC176538
Intermediate Similarity	0.7432	NPC477019
Intermediate Similarity	0.7422	NPC472111
Intermediate Similarity	0.7401	NPC174758
Intermediate Similarity	0.7373	NPC214980
Intermediate Similarity	0.7371	NPC100079
Intermediate Similarity	0.7371	NPC23614
Intermediate Similarity	0.7371	NPC284685
Intermediate Similarity	0.7366	NPC99891
Intermediate Similarity	0.7364	NPC469554
Intermediate Similarity	0.7362	NPC65277
Intermediate Similarity	0.7357	NPC82548
Intermediate Similarity	0.7348	NPC271215
Intermediate Similarity	0.7348	NPC469592
Intermediate Similarity	0.7348	NPC471080
Intermediate Similarity	0.7348	NPC149471
Intermediate Similarity	0.7346	NPC312872
Intermediate Similarity	0.7325	NPC469589
Intermediate Similarity	0.732	NPC303374
Intermediate Similarity	0.7316	NPC235076
Intermediate Similarity	0.7309	NPC287437
Intermediate Similarity	0.7308	NPC472099
Intermediate Similarity	0.7306	NPC92111
Intermediate Similarity	0.7296	NPC469594
Intermediate Similarity	0.7296	NPC473822
Intermediate Similarity	0.7293	NPC188420
Intermediate Similarity	0.7289	NPC199277
Intermediate Similarity	0.7289	NPC135887
Intermediate Similarity	0.7277	NPC121772
Intermediate Similarity	0.7265	NPC46451
Intermediate Similarity	0.7261	NPC208284
Intermediate Similarity	0.726	NPC76748
Intermediate Similarity	0.7257	NPC162484
Intermediate Similarity	0.7253	NPC305984
Intermediate Similarity	0.7249	NPC174672
Intermediate Similarity	0.724	NPC307963
Intermediate Similarity	0.7229	NPC251160
Intermediate Similarity	0.7227	NPC100734
Intermediate Similarity	0.7227	NPC315634
Intermediate Similarity	0.7227	NPC88923
Intermediate Similarity	0.7215	NPC296527
Intermediate Similarity	0.721	NPC274982
Intermediate Similarity	0.721	NPC170114
Intermediate Similarity	0.7205	NPC475910
Intermediate Similarity	0.7202	NPC204385
Intermediate Similarity	0.72	NPC329793
Intermediate Similarity	0.72	NPC329747
Intermediate Similarity	0.7198	NPC236668
Intermediate Similarity	0.7193	NPC323345
Intermediate Similarity	0.7193	NPC470164
Intermediate Similarity	0.7191	NPC308906
Intermediate Similarity	0.7189	NPC270515
Intermediate Similarity	0.7181	NPC473460
Intermediate Similarity	0.7179	NPC476041
Intermediate Similarity	0.7179	NPC304926
Intermediate Similarity	0.7175	NPC251090
Intermediate Similarity	0.7172	NPC184680
Intermediate Similarity	0.7167	NPC470549
Intermediate Similarity	0.7167	NPC146976
Intermediate Similarity	0.7161	NPC477533
Intermediate Similarity	0.7155	NPC264176
Intermediate Similarity	0.7149	NPC101543
Intermediate Similarity	0.7143	NPC470785
Intermediate Similarity	0.7137	NPC477110
Intermediate Similarity	0.7131	NPC60621
Intermediate Similarity	0.713	NPC476465
Intermediate Similarity	0.7125	NPC110151
Intermediate Similarity	0.7124	NPC249040
Intermediate Similarity	0.7113	NPC21638
Intermediate Similarity	0.7107	NPC475253
Intermediate Similarity	0.7105	NPC223427
Intermediate Similarity	0.7104	NPC478009
Intermediate Similarity	0.7101	NPC118121
Intermediate Similarity	0.71	NPC201697
Intermediate Similarity	0.7095	NPC471762
Intermediate Similarity	0.7083	NPC319232
Intermediate Similarity	0.7083	NPC24370
Intermediate Similarity	0.7082	NPC26679
Intermediate Similarity	0.7082	NPC472098
Intermediate Similarity	0.708	NPC472068
Intermediate Similarity	0.7076	NPC204446
Intermediate Similarity	0.7074	NPC475070
Intermediate Similarity	0.7073	NPC470784
Intermediate Similarity	0.7073	NPC30540
Intermediate Similarity	0.707	NPC191489
Intermediate Similarity	0.7069	NPC5145
Intermediate Similarity	0.7068	NPC81939
Intermediate Similarity	0.7066	NPC469792
Intermediate Similarity	0.7066	NPC315467
Intermediate Similarity	0.7064	NPC148183
Intermediate Similarity	0.7064	NPC152768
Intermediate Similarity	0.7061	NPC477549
Intermediate Similarity	0.7059	NPC310118
Intermediate Similarity	0.7056	NPC477111
Intermediate Similarity	0.7056	NPC18348
Intermediate Similarity	0.7054	NPC326634
Intermediate Similarity	0.7054	NPC131017
Intermediate Similarity	0.7054	NPC157931
Intermediate Similarity	0.7054	NPC132385
Intermediate Similarity	0.7049	NPC323752
Intermediate Similarity	0.7045	NPC477861
Intermediate Similarity	0.704	NPC475666
Intermediate Similarity	0.7037	NPC476999
Intermediate Similarity	0.7035	NPC72211
Intermediate Similarity	0.7029	NPC122463
Intermediate Similarity	0.7024	NPC472067
Intermediate Similarity	0.7024	NPC26543
Intermediate Similarity	0.7024	NPC472066
Intermediate Similarity	0.7024	NPC472031
Intermediate Similarity	0.7022	NPC13880
Intermediate Similarity	0.702	NPC277351
Intermediate Similarity	0.702	NPC253675
Intermediate Similarity	0.7018	NPC206201
Intermediate Similarity	0.7017	NPC128115
Intermediate Similarity	0.7017	NPC174049
Intermediate Similarity	0.7	NPC322482
Intermediate Similarity	0.7	NPC122436
Remote Similarity	0.6996	NPC11464
Remote Similarity	0.6996	NPC471304
Remote Similarity	0.6992	NPC183407
Remote Similarity	0.6988	NPC477067
Remote Similarity	0.6988	NPC478082
Remote Similarity	0.6987	NPC295898
Remote Similarity	0.6979	NPC476287
Remote Similarity	0.6976	NPC41501
Remote Similarity	0.6974	NPC11017
Remote Similarity	0.6974	NPC19872
Remote Similarity	0.6973	NPC478010
Remote Similarity	0.6967	NPC477531
Remote Similarity	0.6965	NPC478006
Remote Similarity	0.6964	NPC473183
Remote Similarity	0.6964	NPC99666
Remote Similarity	0.6958	NPC162748
Remote Similarity	0.6958	NPC210434
Remote Similarity	0.6957	NPC245816
Remote Similarity	0.6957	NPC476138
Remote Similarity	0.6955	NPC252251
Remote Similarity	0.6955	NPC311906
Remote Similarity	0.6955	NPC66777
Remote Similarity	0.6955	NPC84478
Remote Similarity	0.6955	NPC284559
Remote Similarity	0.6953	NPC185782
Remote Similarity	0.6947	NPC70259
Remote Similarity	0.6944	NPC17437
Remote Similarity	0.6943	NPC267423
Remote Similarity	0.6936	NPC48353
Remote Similarity	0.6935	NPC101350
Remote Similarity	0.6935	NPC474183
Remote Similarity	0.693	NPC258773
Remote Similarity	0.6926	NPC209174
Remote Similarity	0.6926	NPC24019
Remote Similarity	0.6923	NPC470020
Remote Similarity	0.6923	NPC219664
Remote Similarity	0.6917	NPC477532

Drug Structure

NPD7729 OpenBabel08211712032D 42 46 0 0 0 0 0 0 0 0999 V2000 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 25 2 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 29 2 0 0 0 0 13 33 2 0 0 0 0 14 35 1 0 0 0 0 15 35 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 37 1 0 0 0 0 21 40 1 0 0 0 0 22 27 2 0 0 0 0 22 30 1 0 0 0 0 23 28 2 0 0 0 0 23 31 1 0 0 0 0 24 41 1 0 0 0 0 25 34 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 33 1 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 38 2 0 0 0 0 34 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000367
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	66524380
ChEBI
CAS Number

Drug Properties

Molecular Weight	561.33
ALogP	-1.9683
MLogP	3.99
XLogP	4.446
HDA	6
HBD	1
Rotatable Bonds	15
TPSA	79.4
RO5 Violation	1