NPASS drugs

Drug Information

Drug ID:	NPD8553
Drug Name:	Palifosfamide
Molecular Formula:	C4H11Cl2N2O2P
Canonical SMILES:	ClCCNP(=O)(NCCCl)O
Standard InCHI:	InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)
Standard InCHIKey:	BKCJZNIZRWYHBN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8553

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	22444
0.1-0.2	7593
0.2-0.3	643
0.3-0.4	184
0.4-0.5	22
0.5-0.6	3
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	0.6765	NPC258912
Remote Similarity	0.5897	NPC292422

Drug Structure

External Identifiers

TTD	DNCL002263
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	100427
ChEBI
CAS Number

Drug Properties

Molecular Weight	219.99
ALogP	0.2002
MLogP	1.13
XLogP	-0.071
HDA	4
HBD	3
Rotatable Bonds	9
TPSA	71.17
RO5 Violation	0