NPASS drugs

Drug Information

Drug ID:	NPD9062
Drug Name:	Neridronic Acid
Molecular Formula:	C6H17NO7P2
Canonical SMILES:	NCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
Standard InCHI:	InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
Standard InCHIKey:	PUUSSSIBPPTKTP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9062

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	61
0.1-0.2	21520
0.2-0.3	7985
0.3-0.4	928
0.4-0.5	352
0.5-0.6	42
0.6-0.7	2
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	0.6667	NPC319131
Remote Similarity	0.6327	NPC323974
Remote Similarity	0.5926	NPC50457
Remote Similarity	0.5926	NPC315977
Remote Similarity	0.5909	NPC292422
Remote Similarity	0.5854	NPC258912
Remote Similarity	0.5849	NPC96966
Remote Similarity	0.5849	NPC29222
Remote Similarity	0.5849	NPC193872
Remote Similarity	0.5849	NPC121062
Remote Similarity	0.58	NPC276294
Remote Similarity	0.5741	NPC112890
Remote Similarity	0.5741	NPC316231
Remote Similarity	0.5741	NPC324825
Remote Similarity	0.5714	NPC474322
Remote Similarity	0.5714	NPC123814
Remote Similarity	0.5614	NPC183845
Remote Similarity	0.5614	NPC279661

Drug Structure

NPD9062 OpenBabel08211713152D 23 22 0 0 0 0 0 0 0 0999 V2000 1.6567 -2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -3.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -3.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -3.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -1.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -2.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -1.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -0.9565 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 0.9565 -1.9130 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -4.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 -1.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 0.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -3.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 -2.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008434
DrugBank	DB11620
ChEMBL	CHEMBL55214
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71237
ChEBI	135145
CAS Number	79778-41-9

Drug Properties

Molecular Weight	277.05
ALogP	-3.0332
MLogP	1.02
XLogP	-3.582
HDA	8
HBD	6
Rotatable Bonds	13
TPSA	180.93
RO5 Violation	1