NPASS drugs

Drug Information

Drug ID:	NPD684
Drug Name:	Strontium Ranelate
Molecular Formula:	C12H10N2O8S.2Sr
Canonical SMILES:	N#Cc1c(sc(c1CC(=O)[O-])C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Sr+2].[Sr+2]
Standard InCHI:	InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4
Standard InCHIKey:	XXUZFRDUEGQHOV-UHFFFAOYSA-J
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD684

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	251
0.1-0.2	4019
0.2-0.3	11047
0.3-0.4	13057
0.4-0.5	2444
0.5-0.6	71
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.634	NPC23908
Remote Similarity	0.5759	NPC314098
Remote Similarity	0.5732	NPC43477
Remote Similarity	0.5731	NPC312860

Drug Structure

NPD684 OpenBabel08201723412D 25 23 0 0 0 0 0 0 0 0999 V2000 5.9223 -3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -4.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -5.7614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -3.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -5.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0812 -4.7698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8179 -1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -1.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -4.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -5.7479 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2445 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6622 -2.2226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 -1.9333 0.0000 Sr 0 2 0 0 0 15 0 0 0 0 0 0 8.0812 -0.5000 0.0000 Sr 0 2 0 0 0 15 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 13 3 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 M CHG 6 16 -1 18 -1 20 -1 22 -1 24 2 25 2 M END $$$$

External Identifiers

TTD
DrugBank	DB09267
ChEMBL	CHEMBL3707306
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	135459-87-9

Drug Properties

Molecular Weight	337.98
ALogP	-3.4007
MLogP	1.57
XLogP	-3.628
HDA	10
HBD	0
Rotatable Bonds	12
TPSA	215.79
RO5 Violation	0