NPASS drugs

Drug Information

Drug ID:	NPD3204
Drug Name:
Molecular Formula:	C18H36N6O6
Canonical SMILES:	N=CNCC(=O)N(C1C(O)C(OC2OC(CCC2N)C(N)C)C(C(C1OC)O)N)C
Standard InCHI:	InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)
Standard InCHIKey:	VFBPKQSATYZKRX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3204

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	152
0.1-0.2	4312
0.2-0.3	18444
0.3-0.4	6704
0.4-0.5	1056
0.5-0.6	159
0.6-0.7	57
0.7-0.8	6
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	0.7607	NPC121479
Intermediate Similarity	0.7607	NPC57436
Intermediate Similarity	0.7281	NPC56298
Intermediate Similarity	0.7281	NPC471628
Intermediate Similarity	0.7281	NPC315036
Intermediate Similarity	0.7222	NPC94319
Remote Similarity	0.6949	NPC221148
Remote Similarity	0.6818	NPC306838
Remote Similarity	0.6759	NPC263058
Remote Similarity	0.6757	NPC477060
Remote Similarity	0.6757	NPC43850
Remote Similarity	0.6757	NPC214376
Remote Similarity	0.6757	NPC314007
Remote Similarity	0.6757	NPC314408
Remote Similarity	0.6757	NPC123746
Remote Similarity	0.6667	NPC315969
Remote Similarity	0.6667	NPC36927
Remote Similarity	0.6667	NPC313552
Remote Similarity	0.6667	NPC328646
Remote Similarity	0.6667	NPC271772
Remote Similarity	0.6638	NPC330590
Remote Similarity	0.6637	NPC176381
Remote Similarity	0.6637	NPC195969
Remote Similarity	0.6614	NPC313813
Remote Similarity	0.6606	NPC165119
Remote Similarity	0.6574	NPC471420
Remote Similarity	0.6481	NPC70574
Remote Similarity	0.6466	NPC315334
Remote Similarity	0.6389	NPC150557
Remote Similarity	0.6389	NPC98750
Remote Similarity	0.6341	NPC322449
Remote Similarity	0.6341	NPC92874
Remote Similarity	0.6341	NPC166242
Remote Similarity	0.6341	NPC62845
Remote Similarity	0.6341	NPC189854
Remote Similarity	0.633	NPC318258
Remote Similarity	0.633	NPC100204
Remote Similarity	0.633	NPC83248
Remote Similarity	0.6328	NPC241597
Remote Similarity	0.6316	NPC139857
Remote Similarity	0.629	NPC325900
Remote Similarity	0.629	NPC10897
Remote Similarity	0.6279	NPC259586
Remote Similarity	0.626	NPC314413
Remote Similarity	0.626	NPC239705
Remote Similarity	0.626	NPC314398
Remote Similarity	0.6231	NPC222481
Remote Similarity	0.6231	NPC470621
Remote Similarity	0.6174	NPC470282
Remote Similarity	0.6144	NPC477398
Remote Similarity	0.6103	NPC68327
Remote Similarity	0.6103	NPC75839
Remote Similarity	0.6102	NPC208537
Remote Similarity	0.6102	NPC270005
Remote Similarity	0.6091	NPC316807
Remote Similarity	0.609	NPC477237
Remote Similarity	0.6053	NPC253975
Remote Similarity	0.6053	NPC192025
Remote Similarity	0.6053	NPC125253
Remote Similarity	0.6	NPC314968
Remote Similarity	0.6	NPC477238
Remote Similarity	0.6	NPC83839
Remote Similarity	0.6	NPC314772
Remote Similarity	0.5956	NPC471262
Remote Similarity	0.5956	NPC20035
Remote Similarity	0.5897	NPC316244
Remote Similarity	0.5888	NPC476694
Remote Similarity	0.5888	NPC476696
Remote Similarity	0.5888	NPC476695
Remote Similarity	0.5868	NPC470283
Remote Similarity	0.5862	NPC469363
Remote Similarity	0.5847	NPC470284
Remote Similarity	0.5827	NPC471263
Remote Similarity	0.581	NPC322801
Remote Similarity	0.581	NPC291650
Remote Similarity	0.581	NPC129100
Remote Similarity	0.5736	NPC59589
Remote Similarity	0.5701	NPC268922
Remote Similarity	0.5648	NPC327486
Remote Similarity	0.5648	NPC223174
Remote Similarity	0.5648	NPC327753
Remote Similarity	0.5639	NPC314306
Remote Similarity	0.5616	NPC471256
Remote Similarity	0.5607	NPC471418

Drug Structure

NPD3204 OpenBabel08211702562D 40 41 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 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 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 3.4641 5.0000 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 4.3301 3.5000 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 2.5981 4.5000 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 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 8 1 0 0 0 0 2 24 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 19 2 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 29 1 0 0 0 0 11 24 1 0 0 0 0 11 25 2 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 15 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 30 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 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008427
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107800
ChEBI
CAS Number

Drug Properties

Molecular Weight	432.27
ALogP	-5.6562
MLogP	2.12
XLogP	-3.205
HDA	12
HBD	7
Rotatable Bonds	17
TPSA	202.4
RO5 Violation	2