NPASS drugs

Drug Information

Drug ID:	NPD7065
Drug Name:
Molecular Formula:	C28H33N5O2S
Canonical SMILES:	NCCCN(C(c1nc2snc(c2c(=O)n1Cc1ccccc1)C)C(C)C)C(=O)c1ccc(cc1)C
Standard InCHI:	InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
Standard InCHIKey:	SMFXSYMLJDHGIE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7065

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	379
0.1-0.2	2743
0.2-0.3	11576
0.3-0.4	11806
0.4-0.5	2695
0.5-0.6	1557
0.6-0.7	127
0.7-0.8	7
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
Intermediate Similarity	0.7356	NPC84317
Intermediate Similarity	0.7351	NPC21429
Intermediate Similarity	0.7239	NPC207428
Intermediate Similarity	0.7175	NPC154478
Intermediate Similarity	0.7006	NPC300299
Intermediate Similarity	0.7005	NPC88110
Intermediate Similarity	0.7	NPC2823
Remote Similarity	0.6961	NPC6865
Remote Similarity	0.6961	NPC153980
Remote Similarity	0.6949	NPC295021
Remote Similarity	0.6947	NPC133003
Remote Similarity	0.6915	NPC471191
Remote Similarity	0.6912	NPC72956
Remote Similarity	0.6842	NPC207554
Remote Similarity	0.6823	NPC17273
Remote Similarity	0.6823	NPC135601
Remote Similarity	0.6823	NPC141612
Remote Similarity	0.68	NPC324445
Remote Similarity	0.6798	NPC117032
Remote Similarity	0.6796	NPC471193
Remote Similarity	0.6796	NPC471194
Remote Similarity	0.6784	NPC83214
Remote Similarity	0.6779	NPC471192
Remote Similarity	0.6667	NPC470205
Remote Similarity	0.6649	NPC471130
Remote Similarity	0.6647	NPC162417
Remote Similarity	0.6647	NPC316104
Remote Similarity	0.6633	NPC324091
Remote Similarity	0.6631	NPC471943
Remote Similarity	0.6541	NPC88970
Remote Similarity	0.6535	NPC106118
Remote Similarity	0.6526	NPC469529
Remote Similarity	0.6505	NPC189116
Remote Similarity	0.6497	NPC136002
Remote Similarity	0.6473	NPC472538
Remote Similarity	0.6473	NPC471155
Remote Similarity	0.6465	NPC471195
Remote Similarity	0.6465	NPC471196
Remote Similarity	0.6442	NPC270241
Remote Similarity	0.6425	NPC225400
Remote Similarity	0.642	NPC471574
Remote Similarity	0.642	NPC471164
Remote Similarity	0.6417	NPC138293
Remote Similarity	0.6417	NPC113056
Remote Similarity	0.6394	NPC470786
Remote Similarity	0.6378	NPC477003
Remote Similarity	0.6345	NPC99939
Remote Similarity	0.6345	NPC476341
Remote Similarity	0.6345	NPC308931
Remote Similarity	0.6343	NPC122553
Remote Similarity	0.6337	NPC198401
Remote Similarity	0.6329	NPC317701
Remote Similarity	0.6318	NPC272458
Remote Similarity	0.6311	NPC471944
Remote Similarity	0.6302	NPC252572
Remote Similarity	0.6284	NPC220851
Remote Similarity	0.6275	NPC471199
Remote Similarity	0.6269	NPC476460
Remote Similarity	0.625	NPC473666
Remote Similarity	0.6244	NPC157931
Remote Similarity	0.6244	NPC257851
Remote Similarity	0.6243	NPC194857
Remote Similarity	0.6243	NPC32858
Remote Similarity	0.6224	NPC73994
Remote Similarity	0.6218	NPC161861
Remote Similarity	0.6216	NPC471762
Remote Similarity	0.6216	NPC66777
Remote Similarity	0.6212	NPC228835
Remote Similarity	0.6205	NPC14849
Remote Similarity	0.6205	NPC474081
Remote Similarity	0.6204	NPC471197
Remote Similarity	0.6201	NPC238499
Remote Similarity	0.6195	NPC167710
Remote Similarity	0.6178	NPC114637
Remote Similarity	0.6175	NPC471198
Remote Similarity	0.6175	NPC248601
Remote Similarity	0.6173	NPC11126
Remote Similarity	0.6172	NPC295548
Remote Similarity	0.6161	NPC243850
Remote Similarity	0.6154	NPC151635
Remote Similarity	0.6154	NPC475607
Remote Similarity	0.615	NPC94752
Remote Similarity	0.6146	NPC79356
Remote Similarity	0.6146	NPC102592
Remote Similarity	0.6142	NPC91179
Remote Similarity	0.6129	NPC281094
Remote Similarity	0.6122	NPC83774
Remote Similarity	0.6122	NPC284775
Remote Similarity	0.6117	NPC472541
Remote Similarity	0.6117	NPC472542
Remote Similarity	0.6103	NPC328611
Remote Similarity	0.6103	NPC248862
Remote Similarity	0.6103	NPC475594
Remote Similarity	0.6093	NPC473218
Remote Similarity	0.6093	NPC470702
Remote Similarity	0.6092	NPC126458
Remote Similarity	0.6091	NPC131450
Remote Similarity	0.6091	NPC147298
Remote Similarity	0.6091	NPC182057
Remote Similarity	0.6091	NPC474041
Remote Similarity	0.6091	NPC475761
Remote Similarity	0.6082	NPC355
Remote Similarity	0.6073	NPC21174
Remote Similarity	0.6073	NPC271797
Remote Similarity	0.6068	NPC472540
Remote Similarity	0.6068	NPC470787
Remote Similarity	0.6068	NPC472539
Remote Similarity	0.6067	NPC132636
Remote Similarity	0.6065	NPC470703
Remote Similarity	0.6061	NPC61011
Remote Similarity	0.6061	NPC16659
Remote Similarity	0.6057	NPC40364
Remote Similarity	0.6056	NPC285192
Remote Similarity	0.6055	NPC267811
Remote Similarity	0.605	NPC467063
Remote Similarity	0.6042	NPC233380
Remote Similarity	0.6042	NPC71132
Remote Similarity	0.6041	NPC14325
Remote Similarity	0.6041	NPC28848
Remote Similarity	0.6036	NPC257490
Remote Similarity	0.6032	NPC104345
Remote Similarity	0.6032	NPC477887
Remote Similarity	0.6029	NPC92803
Remote Similarity	0.6021	NPC194881
Remote Similarity	0.6019	NPC294693
Remote Similarity	0.6011	NPC313850
Remote Similarity	0.601	NPC265710
Remote Similarity	0.6009	NPC147983
Remote Similarity	0.6009	NPC177996
Remote Similarity	0.6	NPC473003
Remote Similarity	0.6	NPC216550
Remote Similarity	0.6	NPC100726
Remote Similarity	0.6	NPC473498
Remote Similarity	0.6	NPC117027
Remote Similarity	0.5991	NPC88115
Remote Similarity	0.599	NPC472293
Remote Similarity	0.599	NPC478182
Remote Similarity	0.599	NPC478184
Remote Similarity	0.5989	NPC473002
Remote Similarity	0.5981	NPC477004
Remote Similarity	0.598	NPC40530
Remote Similarity	0.598	NPC314281
Remote Similarity	0.598	NPC477042
Remote Similarity	0.5978	NPC470440
Remote Similarity	0.5977	NPC313722
Remote Similarity	0.5977	NPC473322
Remote Similarity	0.5976	NPC161956
Remote Similarity	0.5976	NPC112373
Remote Similarity	0.5976	NPC258531
Remote Similarity	0.5971	NPC326422
Remote Similarity	0.5971	NPC304203
Remote Similarity	0.597	NPC46895
Remote Similarity	0.5961	NPC17059
Remote Similarity	0.5957	NPC469903
Remote Similarity	0.5952	NPC220698
Remote Similarity	0.595	NPC191415
Remote Similarity	0.5946	NPC478186
Remote Similarity	0.5942	NPC220151
Remote Similarity	0.5942	NPC19692
Remote Similarity	0.5941	NPC103292
Remote Similarity	0.5936	NPC322064
Remote Similarity	0.5931	NPC18890
Remote Similarity	0.5922	NPC472292
Remote Similarity	0.5917	NPC177684
Remote Similarity	0.5917	NPC291962
Remote Similarity	0.5916	NPC475990
Remote Similarity	0.5915	NPC473376
Remote Similarity	0.5911	NPC476527
Remote Similarity	0.5909	NPC255447
Remote Similarity	0.5909	NPC15384
Remote Similarity	0.5909	NPC244425
Remote Similarity	0.5907	NPC116555
Remote Similarity	0.5907	NPC476418
Remote Similarity	0.5905	NPC220797
Remote Similarity	0.5905	NPC474318
Remote Similarity	0.5905	NPC153123
Remote Similarity	0.5905	NPC472297
Remote Similarity	0.5905	NPC268744
Remote Similarity	0.5905	NPC472296
Remote Similarity	0.5905	NPC201266
Remote Similarity	0.5905	NPC475914
Remote Similarity	0.5904	NPC472260
Remote Similarity	0.5904	NPC70406
Remote Similarity	0.5902	NPC277157
Remote Similarity	0.5896	NPC106757
Remote Similarity	0.5896	NPC79698
Remote Similarity	0.5893	NPC476817
Remote Similarity	0.5891	NPC285923
Remote Similarity	0.5886	NPC209389
Remote Similarity	0.5882	NPC179605
Remote Similarity	0.5882	NPC279385
Remote Similarity	0.5879	NPC473380
Remote Similarity	0.5879	NPC316202
Remote Similarity	0.5879	NPC240088
Remote Similarity	0.5877	NPC77241
Remote Similarity	0.5877	NPC269203
Remote Similarity	0.5877	NPC13456
Remote Similarity	0.5877	NPC166209
Remote Similarity	0.5876	NPC53044
Remote Similarity	0.5876	NPC325479

Drug Structure

NPD7065 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 3.3412 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -6.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -3.1691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -6.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -3.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -6.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -7.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 15 29 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 20 23 1 0 0 0 0 20 31 2 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 30 2 0 0 0 0 25 33 1 0 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 32 1 0 0 0 0 27 34 2 0 0 0 0 28 33 1 0 0 0 0 28 35 2 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014475
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10368812
ChEBI
CAS Number

Drug Properties

Molecular Weight	503.24
ALogP	-0.1501
MLogP	3.66
XLogP	6.691
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	120.13
RO5 Violation	1