NPASS drugs

Drug Information

Drug ID:	NPD2700
Drug Name:
Molecular Formula:	C17H35N5O6
Canonical SMILES:	COC1C(O)C(N)C(C(C1N(C(=O)CN)C)O)OC1OC(CCC1N)C(N)C
Standard InCHI:	InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3
Standard InCHIKey:	BIDUPMYXGFNAEJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2700

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	112
0.1-0.2	3411
0.2-0.3	17663
0.3-0.4	7909
0.4-0.5	1460
0.5-0.6	273
0.6-0.7	38
0.7-0.8	24
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	0.7736	NPC56298
Intermediate Similarity	0.7736	NPC315036
Intermediate Similarity	0.7736	NPC471628
Intermediate Similarity	0.7374	NPC263058
Intermediate Similarity	0.7364	NPC221148
Intermediate Similarity	0.7353	NPC214376
Intermediate Similarity	0.7353	NPC43850
Intermediate Similarity	0.7353	NPC314408
Intermediate Similarity	0.7353	NPC477060
Intermediate Similarity	0.7353	NPC123746
Intermediate Similarity	0.7353	NPC314007
Intermediate Similarity	0.7273	NPC315969
Intermediate Similarity	0.7255	NPC306838
Intermediate Similarity	0.7255	NPC313552
Intermediate Similarity	0.7212	NPC176381
Intermediate Similarity	0.7212	NPC195969
Intermediate Similarity	0.7172	NPC471420
Intermediate Similarity	0.713	NPC121479
Intermediate Similarity	0.713	NPC57436
Intermediate Similarity	0.71	NPC271772
Intermediate Similarity	0.71	NPC36927
Intermediate Similarity	0.7037	NPC330590
Intermediate Similarity	0.703	NPC165119
Intermediate Similarity	0.7009	NPC315334
Remote Similarity	0.697	NPC150557
Remote Similarity	0.69	NPC70574
Remote Similarity	0.69	NPC318258
Remote Similarity	0.68	NPC98750
Remote Similarity	0.6774	NPC94319
Remote Similarity	0.6759	NPC328646
Remote Similarity	0.6733	NPC100204
Remote Similarity	0.6733	NPC83248
Remote Similarity	0.6698	NPC470282
Remote Similarity	0.6667	NPC241597
Remote Similarity	0.6571	NPC125253
Remote Similarity	0.6571	NPC192025
Remote Similarity	0.6571	NPC253975
Remote Similarity	0.6509	NPC83839
Remote Similarity	0.6471	NPC316807
Remote Similarity	0.6455	NPC270005
Remote Similarity	0.6455	NPC208537
Remote Similarity	0.6354	NPC322801
Remote Similarity	0.6354	NPC129100
Remote Similarity	0.6354	NPC291650
Remote Similarity	0.629	NPC313813
Remote Similarity	0.627	NPC477237
Remote Similarity	0.6263	NPC476696
Remote Similarity	0.6263	NPC476694
Remote Similarity	0.6263	NPC476695
Remote Similarity	0.625	NPC20035
Remote Similarity	0.6195	NPC470283
Remote Similarity	0.6182	NPC470284
Remote Similarity	0.6172	NPC477238
Remote Similarity	0.6061	NPC268922
Remote Similarity	0.6	NPC322449
Remote Similarity	0.6	NPC327753
Remote Similarity	0.6	NPC327486
Remote Similarity	0.6	NPC189854
Remote Similarity	0.6	NPC62845
Remote Similarity	0.6	NPC166242
Remote Similarity	0.6	NPC223174
Remote Similarity	0.6	NPC92874
Remote Similarity	0.596	NPC471418
Remote Similarity	0.595	NPC325900
Remote Similarity	0.595	NPC10897
Remote Similarity	0.5933	NPC316244
Remote Similarity	0.592	NPC314306
Remote Similarity	0.5918	NPC303798
Remote Similarity	0.5918	NPC286851
Remote Similarity	0.5917	NPC239705
Remote Similarity	0.5917	NPC314413
Remote Similarity	0.5917	NPC314398
Remote Similarity	0.5909	NPC469363
Remote Similarity	0.5905	NPC314968
Remote Similarity	0.5905	NPC314772
Remote Similarity	0.5902	NPC317534
Remote Similarity	0.5893	NPC275715
Remote Similarity	0.5882	NPC42320
Remote Similarity	0.5882	NPC474468
Remote Similarity	0.5882	NPC188453
Remote Similarity	0.5878	NPC139857
Remote Similarity	0.5876	NPC471419
Remote Similarity	0.5876	NPC163134
Remote Similarity	0.5842	NPC475694
Remote Similarity	0.5842	NPC473710
Remote Similarity	0.5827	NPC259586
Remote Similarity	0.582	NPC475918
Remote Similarity	0.5818	NPC476523
Remote Similarity	0.5816	NPC471780
Remote Similarity	0.5816	NPC223386
Remote Similarity	0.5816	NPC471892
Remote Similarity	0.5816	NPC75435
Remote Similarity	0.5816	NPC142290
Remote Similarity	0.5816	NPC198341
Remote Similarity	0.5784	NPC255535
Remote Similarity	0.5784	NPC299603
Remote Similarity	0.5784	NPC285014
Remote Similarity	0.5784	NPC28959
Remote Similarity	0.5784	NPC137554
Remote Similarity	0.5781	NPC222481
Remote Similarity	0.5781	NPC470621
Remote Similarity	0.5762	NPC477398
Remote Similarity	0.5758	NPC315980
Remote Similarity	0.5735	NPC313962
Remote Similarity	0.5725	NPC262050
Remote Similarity	0.5702	NPC227622
Remote Similarity	0.5693	NPC313657
Remote Similarity	0.5678	NPC313821
Remote Similarity	0.5672	NPC68327
Remote Similarity	0.5672	NPC75839
Remote Similarity	0.5645	NPC59589
Remote Similarity	0.5644	NPC34291
Remote Similarity	0.5644	NPC171850
Remote Similarity	0.5644	NPC126664
Remote Similarity	0.5625	NPC471202
Remote Similarity	0.5625	NPC63191
Remote Similarity	0.562	NPC476967
Remote Similarity	0.5612	NPC22774
Remote Similarity	0.5612	NPC306462
Remote Similarity	0.5612	NPC2432
Remote Similarity	0.5612	NPC69669
Remote Similarity	0.5612	NPC150680
Remote Similarity	0.5612	NPC218150
Remote Similarity	0.56	NPC473952
Remote Similarity	0.56	NPC77191
Remote Similarity	0.56	NPC116377
Remote Similarity	0.56	NPC69798
Remote Similarity	0.56	NPC101746

Drug Structure

NPD2700 OpenBabel08211702172D 38 39 0 0 1 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 -1.7321 -1.0000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 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 2.5981 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 N 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 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 22 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 27 1 0 0 0 0 10 22 1 0 0 0 0 10 23 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001550
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2248
ChEBI
CAS Number

Drug Properties

Molecular Weight	405.26
ALogP	-5.8606
MLogP	2.12
XLogP	-3.913
HDA	11
HBD	6
Rotatable Bonds	16
TPSA	192.54
RO5 Violation	2