NPASS drugs

Drug Information

Drug ID:	NPD9639
Drug Name:
Molecular Formula:	C9H15N2O15P3
Canonical SMILES:	O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)O
Standard InCHI:	InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Standard InCHIKey:	PGAVKCOVUIYSFO-XVFCMESISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9639

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	66
0.1-0.2	6473
0.2-0.3	20335
0.3-0.4	3401
0.4-0.5	517
0.5-0.6	51
0.6-0.7	10
0.7-0.8	12
0.8-0.85	8
0.85-0.9	7
0.9-0.95	3
0.95-1	7

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	1.0	NPC283698
High Similarity	1.0	NPC73765
High Similarity	0.9885	NPC36985
High Similarity	0.9885	NPC17892
High Similarity	0.9655	NPC320249
High Similarity	0.9655	NPC322594
High Similarity	0.954	NPC324390
High Similarity	0.9121	NPC317639
High Similarity	0.908	NPC43246
High Similarity	0.908	NPC89051
High Similarity	0.8969	NPC329277
High Similarity	0.8788	NPC149843
High Similarity	0.8788	NPC155087
High Similarity	0.8736	NPC106780
High Similarity	0.8602	NPC324516
High Similarity	0.8602	NPC318166
High Similarity	0.8587	NPC327344
Intermediate Similarity	0.837	NPC315063
Intermediate Similarity	0.8229	NPC120887
Intermediate Similarity	0.8152	NPC163352
Intermediate Similarity	0.8152	NPC210456
Intermediate Similarity	0.8144	NPC328779
Intermediate Similarity	0.8125	NPC6166
Intermediate Similarity	0.8125	NPC280946
Intermediate Similarity	0.8125	NPC226769
Intermediate Similarity	0.798	NPC328914
Intermediate Similarity	0.7857	NPC90240
Intermediate Similarity	0.7835	NPC329384
Intermediate Similarity	0.7826	NPC112842
Intermediate Similarity	0.7826	NPC71339
Intermediate Similarity	0.7742	NPC325723
Intermediate Similarity	0.764	NPC329077
Intermediate Similarity	0.7632	NPC284651
Intermediate Similarity	0.7423	NPC171116
Intermediate Similarity	0.7396	NPC62927
Intermediate Similarity	0.7396	NPC190334
Intermediate Similarity	0.7083	NPC229249
Remote Similarity	0.6989	NPC325902
Remote Similarity	0.6634	NPC328806
Remote Similarity	0.6557	NPC315058
Remote Similarity	0.6531	NPC319753
Remote Similarity	0.64	NPC313962
Remote Similarity	0.6383	NPC315806
Remote Similarity	0.625	NPC109188
Remote Similarity	0.6239	NPC478024
Remote Similarity	0.6129	NPC325750
Remote Similarity	0.6077	NPC318142
Remote Similarity	0.5691	NPC313813
Remote Similarity	0.56	NPC470782

Drug Structure

NPD9639 OpenBabel08211713452D 36 37 0 0 1 0 0 0 0 0999 V2000 -5.0404 -4.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0349 -4.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -0.5933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3147 -1.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8147 -2.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2160 -3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6227 -4.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 -3.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 -5.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8535 0.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 -1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -5.8539 -6.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8046 0.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 -0.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 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 -3.5000 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 3 23 1 0 0 0 0 4 3 1 1 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 6 0 0 0 7 8 1 0 0 0 0 7 14 1 6 0 0 0 8 11 1 1 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 27 1 0 0 0 0 16 33 1 0 0 0 0 17 27 1 0 0 0 0 17 34 1 0 0 0 0 18 27 2 0 0 0 0 19 28 1 0 0 0 0 19 35 1 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 21 36 1 0 0 0 0 22 29 2 0 0 0 0 23 28 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014033
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6133
ChEBI
CAS Number

Drug Properties

Molecular Weight	483.97
ALogP	-3.0419
MLogP	0.25
XLogP	-5.898
HDA	17
HBD	7
Rotatable Bonds	15
TPSA	291.84
RO5 Violation	2