NPASS drugs

Drug Information

Drug ID:	NPD9303
Drug Name:	Tiludronic Acid
Molecular Formula:	C7H9ClO6P2S
Canonical SMILES:	Clc1ccc(cc1)SC(P(=O)(O)O)P(=O)(O)O
Standard InCHI:	InChI=1S/C7H9ClO6P2S/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)
Standard InCHIKey:	DKJJVAGXPKPDRL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9303

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	590
0.1-0.2	9828
0.2-0.3	15060
0.3-0.4	4936
0.4-0.5	432
0.5-0.6	37
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	0.8171	NPC67863
Intermediate Similarity	0.7701	NPC125549
Remote Similarity	0.6585	NPC22627
Remote Similarity	0.65	NPC18259
Remote Similarity	0.65	NPC119076
Remote Similarity	0.6375	NPC469807
Remote Similarity	0.6341	NPC134584
Remote Similarity	0.5667	NPC5324
Remote Similarity	0.5618	NPC52330
Remote Similarity	0.5604	NPC105991

Drug Structure

NPD9303 OpenBabel08211713262D 21 21 0 0 0 0 0 0 0 0999 V2000 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 Cl 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 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -0.3660 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 -1.5000 -0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 S 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 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 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 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 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 END $$$$

External Identifiers

TTD	DIB012020
DrugBank	DB01133
ChEMBL	CHEMBL1350
IUPHAR/BPS	7604
PharmaGKB	PA451688
KEGG Drug
PubChem CID	60937
ChEBI	9598
CAS Number	89987-06-4

Drug Properties

Molecular Weight	317.93
ALogP	1.2485
MLogP	1.13
XLogP	-0.702
HDA	6
HBD	4
Rotatable Bonds	9
TPSA	159.98
RO5 Violation	0