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

Show entries

Search:

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

Showing 1 to 10 of 49 entries

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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