NPASS drugs

Drug Information

Drug ID:	NPD2691
Drug Name:
Molecular Formula:	C17H30N4O5
Canonical SMILES:	CCCCCCCCC(=NC1=NCN(C(=N1)O)[C@@H]1C[C@@H]([C@H](O1)CO)O)O
Standard InCHI:	InChI=1S/C17H30N4O5/c1-2-3-4-5-6-7-8-14(24)19-16-18-11-21(17(25)20-16)15-9-12(23)13(10-22)26-15/h12-13,15,22-23H,2-11H2,1H3,(H2,18,19,20,24,25)/t12-,13+,15-/m0/s1
Standard InCHIKey:	ZUYUECOTQVRRHV-GUTXKFCHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2691

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	61
0.1-0.2	4548
0.2-0.3	18306
0.3-0.4	6853
0.4-0.5	882
0.5-0.6	180
0.6-0.7	54
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	0.7805	NPC325902
Intermediate Similarity	0.775	NPC315806
Intermediate Similarity	0.747	NPC329077
Intermediate Similarity	0.7191	NPC325723
Intermediate Similarity	0.7079	NPC229249
Intermediate Similarity	0.7045	NPC319753
Remote Similarity	0.6957	NPC328806
Remote Similarity	0.6889	NPC112842
Remote Similarity	0.6889	NPC71339
Remote Similarity	0.6848	NPC190334
Remote Similarity	0.6848	NPC62927
Remote Similarity	0.6778	NPC106780
Remote Similarity	0.6765	NPC189854
Remote Similarity	0.6765	NPC62845
Remote Similarity	0.6765	NPC322449
Remote Similarity	0.6765	NPC92874
Remote Similarity	0.6765	NPC166242
Remote Similarity	0.6702	NPC171116
Remote Similarity	0.6699	NPC325900
Remote Similarity	0.6699	NPC10897
Remote Similarity	0.6667	NPC210456
Remote Similarity	0.6667	NPC314398
Remote Similarity	0.6667	NPC163352
Remote Similarity	0.6667	NPC314413
Remote Similarity	0.6667	NPC239705
Remote Similarity	0.66	NPC328914
Remote Similarity	0.6598	NPC329384
Remote Similarity	0.6559	NPC43246
Remote Similarity	0.6559	NPC89051
Remote Similarity	0.6429	NPC318166
Remote Similarity	0.6429	NPC324516
Remote Similarity	0.64	NPC328779
Remote Similarity	0.64	NPC313821
Remote Similarity	0.6392	NPC327344
Remote Similarity	0.6364	NPC226769
Remote Similarity	0.6364	NPC280946
Remote Similarity	0.6364	NPC6166
Remote Similarity	0.6354	NPC315063
Remote Similarity	0.633	NPC478024
Remote Similarity	0.631	NPC316445
Remote Similarity	0.63	NPC90240
Remote Similarity	0.63	NPC120887
Remote Similarity	0.6289	NPC324390
Remote Similarity	0.6282	NPC293551
Remote Similarity	0.6224	NPC322594
Remote Similarity	0.6224	NPC320249
Remote Similarity	0.6161	NPC313813
Remote Similarity	0.6118	NPC34291
Remote Similarity	0.6118	NPC126664
Remote Similarity	0.61	NPC36985
Remote Similarity	0.61	NPC17892
Remote Similarity	0.6098	NPC145627
Remote Similarity	0.6047	NPC475715
Remote Similarity	0.6047	NPC473419
Remote Similarity	0.6047	NPC475127
Remote Similarity	0.6044	NPC314772
Remote Similarity	0.6044	NPC314968
Remote Similarity	0.604	NPC73765
Remote Similarity	0.604	NPC283698
Remote Similarity	0.602	NPC109188
Remote Similarity	0.5977	NPC163538
Remote Similarity	0.5977	NPC115800
Remote Similarity	0.5952	NPC233034
Remote Similarity	0.5943	NPC314387
Remote Similarity	0.593	NPC254617
Remote Similarity	0.593	NPC266242
Remote Similarity	0.593	NPC306763
Remote Similarity	0.593	NPC474469
Remote Similarity	0.593	NPC74555
Remote Similarity	0.5929	NPC259586
Remote Similarity	0.5926	NPC329277
Remote Similarity	0.5921	NPC224624
Remote Similarity	0.5882	NPC317639
Remote Similarity	0.5877	NPC222481
Remote Similarity	0.5877	NPC470621
Remote Similarity	0.5833	NPC163134
Remote Similarity	0.5833	NPC471419
Remote Similarity	0.5818	NPC155087
Remote Similarity	0.5818	NPC149843
Remote Similarity	0.5814	NPC184150
Remote Similarity	0.5814	NPC59221
Remote Similarity	0.5814	NPC141156
Remote Similarity	0.5806	NPC316807
Remote Similarity	0.5795	NPC327486
Remote Similarity	0.5795	NPC223174
Remote Similarity	0.5795	NPC327753
Remote Similarity	0.576	NPC318142
Remote Similarity	0.5747	NPC171850
Remote Similarity	0.5747	NPC195165
Remote Similarity	0.5727	NPC59589
Remote Similarity	0.5714	NPC17455
Remote Similarity	0.5698	NPC12514
Remote Similarity	0.5698	NPC294883
Remote Similarity	0.5696	NPC270041
Remote Similarity	0.5691	NPC313962
Remote Similarity	0.5686	NPC270005
Remote Similarity	0.5686	NPC208537
Remote Similarity	0.5625	NPC81006
Remote Similarity	0.5618	NPC475694
Remote Similarity	0.5618	NPC473710
Remote Similarity	0.5612	NPC476523

Drug Structure

NPD2691 OpenBabel08211702172D 30 31 0 0 1 0 0 0 0 0999 V2000 -7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 -5.1962 3.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.7319 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 1.9487 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 2 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 0.8660 -0.5000 0.0000 C 0 0 1 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -1.7321 -0.0000 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 3.8500 0.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 0.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 1 0 0 0 13 10 1 6 0 0 0 13 26 1 0 0 0 0 14 19 2 3 0 0 0 14 24 1 0 0 0 0 15 9 1 1 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002994
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56843421
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.22
ALogP	-4.9617
MLogP	2.34
XLogP	2.978
HDA	9
HBD	4
Rotatable Bonds	15
TPSA	130.47
RO5 Violation	0