NPASS drugs

Drug Information

Drug ID:	NPD591
Drug Name:
Molecular Formula:	C11H17N3O8
Canonical SMILES:	OC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]([C@H]2O)([C@@H]3O)NC(=N)N[C@@H]1O)O
Standard InCHI:	InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1
Standard InCHIKey:	CFMYXEVWODSLAX-QYIGHCJRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD591

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	177
0.1-0.2	2628
0.2-0.3	15036
0.3-0.4	9908
0.4-0.5	2851
0.5-0.6	271
0.6-0.7	14
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	2

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
High Similarity	0.9826	NPC68327
High Similarity	0.9826	NPC75839
High Similarity	0.9483	NPC139857
Intermediate Similarity	0.7063	NPC57436
Intermediate Similarity	0.7063	NPC121479
Remote Similarity	0.6613	NPC56298
Remote Similarity	0.6613	NPC315036
Remote Similarity	0.6613	NPC471628
Remote Similarity	0.6496	NPC94319
Remote Similarity	0.6434	NPC262050
Remote Similarity	0.6224	NPC476967
Remote Similarity	0.6204	NPC475887
Remote Similarity	0.6154	NPC476497
Remote Similarity	0.6143	NPC20035
Remote Similarity	0.6115	NPC208118
Remote Similarity	0.6115	NPC99905
Remote Similarity	0.6115	NPC96080
Remote Similarity	0.6084	NPC476501
Remote Similarity	0.6	NPC309249
Remote Similarity	0.5984	NPC470282
Remote Similarity	0.5954	NPC221148
Remote Similarity	0.594	NPC317534
Remote Similarity	0.5882	NPC271772
Remote Similarity	0.5882	NPC36927
Remote Similarity	0.5873	NPC315334
Remote Similarity	0.5854	NPC314007
Remote Similarity	0.5854	NPC314408
Remote Similarity	0.5854	NPC43850
Remote Similarity	0.5854	NPC477060
Remote Similarity	0.5854	NPC123746
Remote Similarity	0.5827	NPC476502
Remote Similarity	0.5781	NPC330590
Remote Similarity	0.5772	NPC122819
Remote Similarity	0.5763	NPC98750
Remote Similarity	0.576	NPC195969
Remote Similarity	0.576	NPC176381
Remote Similarity	0.575	NPC315969
Remote Similarity	0.5733	NPC150057
Remote Similarity	0.5733	NPC147753
Remote Similarity	0.5726	NPC313762
Remote Similarity	0.5714	NPC314398
Remote Similarity	0.5714	NPC314413
Remote Similarity	0.5714	NPC239705
Remote Similarity	0.5714	NPC313813
Remote Similarity	0.5714	NPC70574
Remote Similarity	0.5705	NPC25455
Remote Similarity	0.5705	NPC15249
Remote Similarity	0.5702	NPC263058
Remote Similarity	0.5693	NPC139778
Remote Similarity	0.5683	NPC241597
Remote Similarity	0.568	NPC470284
Remote Similarity	0.5672	NPC189854
Remote Similarity	0.5672	NPC62845
Remote Similarity	0.5672	NPC166242
Remote Similarity	0.5672	NPC322449
Remote Similarity	0.5672	NPC92874
Remote Similarity	0.5658	NPC297058
Remote Similarity	0.5645	NPC306838
Remote Similarity	0.5645	NPC313552
Remote Similarity	0.5641	NPC244539
Remote Similarity	0.563	NPC325900
Remote Similarity	0.563	NPC10897
Remote Similarity	0.5603	NPC476955
Remote Similarity	0.56	NPC214376

Drug Structure

NPD591 OpenBabel08201723202D 31 34 0 0 1 0 0 0 0 0999 V2000 -0.8232 3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 0.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6296 0.0229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1951 0.7061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6538 0.5861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0285 0.6722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2544 -1.3767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9159 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 1.5593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1415 -0.8646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3680 -0.8650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7813 -1.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 0.1601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 -1.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 4.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 1.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -2.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 2.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.1435 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 -5.6466 -0.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 0.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 4.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 1.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 2.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -2.7225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 2.7067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -1.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 1 0 0 0 3 5 1 0 0 0 0 3 10 1 1 0 0 0 3 16 1 0 0 0 0 4 9 1 6 0 0 0 4 21 1 0 0 0 0 5 9 1 1 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 6 0 0 0 7 10 1 1 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 1 1 1 0 0 0 9 19 1 0 0 0 0 10 14 1 6 0 0 0 11 20 1 1 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001432
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6324668
ChEBI
CAS Number

Drug Properties

Molecular Weight	319.10
ALogP	-3.6838
MLogP	1.46
XLogP	-2.986
HDA	11
HBD	9
Rotatable Bonds	7
TPSA	187.75
RO5 Violation	2