NPASS drugs

Drug Information

Drug ID:	NPD6699
Drug Name:
Molecular Formula:	C26H45N5O6
Canonical SMILES:	CCN(C(=O)CCCC1CCNCC1)CC(=N[C@H](C(=N[C@H](C(=N)O)CC1CCCCC1)O)CC(=O)O)O
Standard InCHI:	InChI=1S/C26H45N5O6/c1-2-31(23(33)10-6-9-18-11-13-28-14-12-18)17-22(32)29-21(16-24(34)35)26(37)30-20(25(27)36)15-19-7-4-3-5-8-19/h18-21,28H,2-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35)/t20-,21-/m0/s1
Standard InCHIKey:	PWINFPFVCZSLBF-SFTDATJTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6699

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	66
0.1-0.2	1485
0.2-0.3	16005
0.3-0.4	10879
0.4-0.5	1933
0.5-0.6	445
0.6-0.7	73
0.7-0.8	4
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	0.7053	NPC472351
Intermediate Similarity	0.7021	NPC53858
Intermediate Similarity	0.7021	NPC84128
Intermediate Similarity	0.7018	NPC477237
Remote Similarity	0.6897	NPC477238
Remote Similarity	0.6897	NPC470110
Remote Similarity	0.6782	NPC470109
Remote Similarity	0.6737	NPC23984
Remote Similarity	0.6699	NPC280066
Remote Similarity	0.6697	NPC241394
Remote Similarity	0.6667	NPC470108
Remote Similarity	0.6606	NPC128303
Remote Similarity	0.6602	NPC301010
Remote Similarity	0.6598	NPC235078
Remote Similarity	0.6583	NPC477518
Remote Similarity	0.6509	NPC472736
Remote Similarity	0.6449	NPC220234
Remote Similarity	0.6415	NPC134504
Remote Similarity	0.6415	NPC47076
Remote Similarity	0.6392	NPC314466
Remote Similarity	0.6373	NPC322966
Remote Similarity	0.6346	NPC173763
Remote Similarity	0.6346	NPC62263
Remote Similarity	0.6346	NPC471098
Remote Similarity	0.6333	NPC250953
Remote Similarity	0.6333	NPC306696
Remote Similarity	0.6311	NPC474593
Remote Similarity	0.6311	NPC475801
Remote Similarity	0.6304	NPC306973
Remote Similarity	0.6283	NPC15413
Remote Similarity	0.6279	NPC327170
Remote Similarity	0.6279	NPC329564
Remote Similarity	0.625	NPC474576
Remote Similarity	0.62	NPC95478
Remote Similarity	0.62	NPC155670
Remote Similarity	0.62	NPC145748
Remote Similarity	0.62	NPC124359
Remote Similarity	0.6198	NPC315188
Remote Similarity	0.619	NPC315237
Remote Similarity	0.617	NPC208657
Remote Similarity	0.6168	NPC117829
Remote Similarity	0.6163	NPC316826
Remote Similarity	0.6163	NPC476537
Remote Similarity	0.6163	NPC327748
Remote Similarity	0.6163	NPC320598
Remote Similarity	0.6163	NPC254541
Remote Similarity	0.6163	NPC317143
Remote Similarity	0.6163	NPC321468
Remote Similarity	0.6163	NPC216415
Remote Similarity	0.6154	NPC477729
Remote Similarity	0.6139	NPC227051
Remote Similarity	0.6136	NPC105297
Remote Similarity	0.6126	NPC124554
Remote Similarity	0.6126	NPC5864
Remote Similarity	0.6126	NPC301148
Remote Similarity	0.6105	NPC327272
Remote Similarity	0.6082	NPC316242
Remote Similarity	0.6067	NPC57420
Remote Similarity	0.6064	NPC315897
Remote Similarity	0.6063	NPC313657
Remote Similarity	0.6058	NPC275715
Remote Similarity	0.6047	NPC189301
Remote Similarity	0.6047	NPC176164
Remote Similarity	0.6042	NPC477002
Remote Similarity	0.602	NPC315535
Remote Similarity	0.602	NPC315131
Remote Similarity	0.602	NPC478017
Remote Similarity	0.6018	NPC323720
Remote Similarity	0.6018	NPC124549
Remote Similarity	0.6	NPC128559
Remote Similarity	0.6	NPC475440
Remote Similarity	0.6	NPC43219
Remote Similarity	0.6	NPC256312
Remote Similarity	0.6	NPC209156
Remote Similarity	0.6	NPC266888
Remote Similarity	0.6	NPC161774
Remote Similarity	0.6	NPC262615
Remote Similarity	0.5978	NPC107224
Remote Similarity	0.5977	NPC268927
Remote Similarity	0.5977	NPC276928
Remote Similarity	0.5977	NPC64250
Remote Similarity	0.5963	NPC473597
Remote Similarity	0.5962	NPC304454
Remote Similarity	0.5962	NPC168017
Remote Similarity	0.5948	NPC469389
Remote Similarity	0.5948	NPC469388
Remote Similarity	0.5948	NPC472737
Remote Similarity	0.5941	NPC477730
Remote Similarity	0.5938	NPC86064
Remote Similarity	0.5935	NPC160688
Remote Similarity	0.593	NPC318260
Remote Similarity	0.593	NPC278209
Remote Similarity	0.593	NPC317147
Remote Similarity	0.5929	NPC198344
Remote Similarity	0.5918	NPC191774
Remote Similarity	0.5918	NPC37681
Remote Similarity	0.5914	NPC472579
Remote Similarity	0.59	NPC470783
Remote Similarity	0.5896	NPC132636
Remote Similarity	0.5895	NPC185084
Remote Similarity	0.5882	NPC142761
Remote Similarity	0.5872	NPC174117
Remote Similarity	0.5868	NPC209734
Remote Similarity	0.5862	NPC67009
Remote Similarity	0.5862	NPC319279
Remote Similarity	0.5862	NPC171734
Remote Similarity	0.5856	NPC475188
Remote Similarity	0.5851	NPC478256
Remote Similarity	0.5849	NPC178632
Remote Similarity	0.5847	NPC476875
Remote Similarity	0.5843	NPC314510
Remote Similarity	0.5825	NPC277918
Remote Similarity	0.58	NPC476156
Remote Similarity	0.58	NPC476137
Remote Similarity	0.58	NPC476243
Remote Similarity	0.58	NPC476117
Remote Similarity	0.5794	NPC47230
Remote Similarity	0.5794	NPC476019
Remote Similarity	0.5794	NPC17143
Remote Similarity	0.5789	NPC476877
Remote Similarity	0.5789	NPC214532
Remote Similarity	0.5789	NPC196007
Remote Similarity	0.5789	NPC76297
Remote Similarity	0.5785	NPC296043
Remote Similarity	0.5772	NPC469899
Remote Similarity	0.5758	NPC473741
Remote Similarity	0.5758	NPC477145
Remote Similarity	0.5745	NPC15864
Remote Similarity	0.5743	NPC476302
Remote Similarity	0.5738	NPC329216
Remote Similarity	0.5726	NPC207820
Remote Similarity	0.5714	NPC477728
Remote Similarity	0.5714	NPC315744
Remote Similarity	0.5714	NPC71684
Remote Similarity	0.5702	NPC475149
Remote Similarity	0.5702	NPC471097
Remote Similarity	0.57	NPC473984
Remote Similarity	0.57	NPC312315
Remote Similarity	0.57	NPC31756
Remote Similarity	0.569	NPC475637
Remote Similarity	0.569	NPC476876
Remote Similarity	0.5686	NPC6902
Remote Similarity	0.5686	NPC184473
Remote Similarity	0.5676	NPC476449
Remote Similarity	0.5669	NPC470654
Remote Similarity	0.5669	NPC470653
Remote Similarity	0.5669	NPC470650
Remote Similarity	0.5667	NPC302188
Remote Similarity	0.566	NPC473495
Remote Similarity	0.5652	NPC472609
Remote Similarity	0.5648	NPC477538
Remote Similarity	0.5625	NPC476694
Remote Similarity	0.5625	NPC476696
Remote Similarity	0.5625	NPC476695
Remote Similarity	0.562	NPC471202
Remote Similarity	0.562	NPC63191
Remote Similarity	0.562	NPC474584
Remote Similarity	0.5618	NPC321536
Remote Similarity	0.5615	NPC477937

Drug Structure

NPD6699 OpenBabel08211710072D 43 44 0 0 1 0 0 0 0 0999 V2000 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 20 15 1 1 0 0 0 20 25 1 0 0 0 0 20 30 1 0 0 0 0 21 16 1 6 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 29 2 3 0 0 0 22 32 1 0 0 0 0 23 31 1 0 0 0 0 23 33 2 0 0 0 0 24 34 2 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 30 2 3 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 32 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002906
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9806811
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.34
ALogP	-2.9281
MLogP	3.11
XLogP	2.847
HDA	11
HBD	6
Rotatable Bonds	21
TPSA	178.9
RO5 Violation	3