NPASS drugs

Drug Information

Drug ID:	NPD9302
Drug Name:	Tiludronate Disodium
Molecular Formula:	C7H9ClO6P2S.2Na
Canonical SMILES:	Clc1ccc(cc1)SC(P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C7H9ClO6P2S.2Na/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;/h1-4,7H,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2
Standard InCHIKey:	SKUHWSDHMJMHIW-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9302

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	1032
0.1-0.2	10469
0.2-0.3	14931
0.3-0.4	4062
0.4-0.5	356
0.5-0.6	33
0.6-0.7	5
0.7-0.8	1
0.8-0.85	1
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	0.8272	NPC67863
Intermediate Similarity	0.7586	NPC125549
Remote Similarity	0.6582	NPC119076
Remote Similarity	0.6582	NPC18259
Remote Similarity	0.6463	NPC22627
Remote Similarity	0.642	NPC134584
Remote Similarity	0.625	NPC469807
Remote Similarity	0.5682	NPC52330
Remote Similarity	0.5658	NPC11150
Remote Similarity	0.5647	NPC200624

Drug Structure

NPD9302 OpenBabel08211713262D 21 19 0 0 1 0 0 0 0 0999 V2000 2.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -1.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0000 -2.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0000 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.2321 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 0.2774 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 8.0000 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 5.3660 -4.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 4 9 -1 10 -1 18 1 19 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	315.91
ALogP	-0.1071
MLogP	1.13
XLogP	-0.702
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	165.64
RO5 Violation	0