NPASS drugs

Drug Information

Drug ID:	NPD1046
Drug Name:
Molecular Formula:	C13H16N6O4
Canonical SMILES:	OCC1OC(C(C1O)O)n1cc2c3c1ncnc3n([nH]c2=N)C
Standard InCHI:	InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)
Standard InCHIKey:	HOGVTUZUJGHKPL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1046

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	252
0.1-0.2	6929
0.2-0.3	18767
0.3-0.4	2867
0.4-0.5	1787
0.5-0.6	204
0.6-0.7	68
0.7-0.8	12
0.8-0.85	0
0.85-0.9	4
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
High Similarity	0.8841	NPC33382
High Similarity	0.8795	NPC222174
High Similarity	0.8788	NPC168702
High Similarity	0.8788	NPC125659
Intermediate Similarity	0.7529	NPC321393
Intermediate Similarity	0.7257	NPC239737
Intermediate Similarity	0.7225	NPC207633
Intermediate Similarity	0.7176	NPC189068
Intermediate Similarity	0.7135	NPC219313
Intermediate Similarity	0.7135	NPC309832
Intermediate Similarity	0.7118	NPC156461
Intermediate Similarity	0.7118	NPC107374
Intermediate Similarity	0.7118	NPC21448
Intermediate Similarity	0.7076	NPC164665
Intermediate Similarity	0.7035	NPC269827
Intermediate Similarity	0.7	NPC229974
Remote Similarity	0.6989	NPC302778
Remote Similarity	0.6989	NPC212551
Remote Similarity	0.6981	NPC107160
Remote Similarity	0.691	NPC224076
Remote Similarity	0.6882	NPC317821
Remote Similarity	0.6882	NPC161659
Remote Similarity	0.6882	NPC209525
Remote Similarity	0.6875	NPC211025
Remote Similarity	0.6875	NPC185991
Remote Similarity	0.6875	NPC85689
Remote Similarity	0.6854	NPC174802
Remote Similarity	0.6836	NPC321814
Remote Similarity	0.6836	NPC472816
Remote Similarity	0.6818	NPC150853
Remote Similarity	0.6802	NPC314152
Remote Similarity	0.6798	NPC130586
Remote Similarity	0.6798	NPC164952
Remote Similarity	0.6778	NPC226245
Remote Similarity	0.6725	NPC129756
Remote Similarity	0.6705	NPC121222
Remote Similarity	0.6685	NPC316618
Remote Similarity	0.6685	NPC161224
Remote Similarity	0.6647	NPC320818
Remote Similarity	0.6595	NPC323091
Remote Similarity	0.6579	NPC326529
Remote Similarity	0.6573	NPC136349
Remote Similarity	0.6545	NPC324198
Remote Similarity	0.6545	NPC319100
Remote Similarity	0.6545	NPC189261
Remote Similarity	0.6503	NPC54320
Remote Similarity	0.6503	NPC313754
Remote Similarity	0.6503	NPC311197
Remote Similarity	0.6495	NPC250178
Remote Similarity	0.6492	NPC313897
Remote Similarity	0.6474	NPC33996
Remote Similarity	0.6464	NPC328479
Remote Similarity	0.6455	NPC326082
Remote Similarity	0.6448	NPC52238
Remote Similarity	0.6414	NPC313514
Remote Similarity	0.6413	NPC158055
Remote Similarity	0.6378	NPC195140
Remote Similarity	0.6351	NPC21461
Remote Similarity	0.6324	NPC93365
Remote Similarity	0.6322	NPC314646
Remote Similarity	0.6298	NPC103388
Remote Similarity	0.6286	NPC62151
Remote Similarity	0.6263	NPC261595
Remote Similarity	0.6263	NPC325906
Remote Similarity	0.6257	NPC138018
Remote Similarity	0.6236	NPC315642
Remote Similarity	0.6236	NPC74306
Remote Similarity	0.623	NPC321458
Remote Similarity	0.623	NPC324033
Remote Similarity	0.6211	NPC324484
Remote Similarity	0.6205	NPC160666
Remote Similarity	0.6198	NPC290959
Remote Similarity	0.6196	NPC321052
Remote Similarity	0.6184	NPC474767
Remote Similarity	0.6171	NPC61198
Remote Similarity	0.6114	NPC262926
Remote Similarity	0.61	NPC24589
Remote Similarity	0.6089	NPC78941
Remote Similarity	0.6089	NPC282458
Remote Similarity	0.6077	NPC274384
Remote Similarity	0.6077	NPC89147
Remote Similarity	0.6048	NPC276373
Remote Similarity	0.6031	NPC319456
Remote Similarity	0.6019	NPC5802
Remote Similarity	0.5991	NPC157821
Remote Similarity	0.599	NPC71079
Remote Similarity	0.5966	NPC319221
Remote Similarity	0.5959	NPC474217
Remote Similarity	0.5956	NPC232408
Remote Similarity	0.5956	NPC64705
Remote Similarity	0.5934	NPC211820
Remote Similarity	0.5934	NPC251233
Remote Similarity	0.5932	NPC321929
Remote Similarity	0.5928	NPC85918
Remote Similarity	0.5922	NPC30326
Remote Similarity	0.5912	NPC186619
Remote Similarity	0.5911	NPC62510
Remote Similarity	0.5909	NPC324009
Remote Similarity	0.5902	NPC177169
Remote Similarity	0.5902	NPC317746
Remote Similarity	0.5897	NPC127730
Remote Similarity	0.5897	NPC278366
Remote Similarity	0.5888	NPC89562
Remote Similarity	0.5885	NPC292361
Remote Similarity	0.5847	NPC318590
Remote Similarity	0.5843	NPC327941
Remote Similarity	0.5825	NPC472289
Remote Similarity	0.5773	NPC14590
Remote Similarity	0.5765	NPC41333
Remote Similarity	0.575	NPC317054
Remote Similarity	0.5745	NPC326694
Remote Similarity	0.5714	NPC314491
Remote Similarity	0.5622	NPC313730
Remote Similarity	0.5607	NPC149708

Drug Structure

NPD1046 OpenBabel08201723592D 28 31 0 0 1 0 0 0 0 0999 V2000 -0.8667 -0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -1.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -0.1649 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 -1.0835 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5541 -1.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8233 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -0.2456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8231 2.3777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -1.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 -1.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.9512 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 3.2946 0.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3766 -0.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1023 -1.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -1.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 2.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 1.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 -1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 -2.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -2.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012881
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	290486
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.12
ALogP	-1.8903
MLogP	1.79
XLogP	-1.286
HDA	10
HBD	5
Rotatable Bonds	6
TPSA	139.75
RO5 Violation	0