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Prodrug name : P1-185
PDID : PDIDP001
Activating enzyme : Na
Mode of activation : Hydrolysis

Indication : Traumatic brain injury (TBI)

Target : na
Properties improved : Water solubility (R1; WL1)
Structure
Prodrug Active compound
P1-185
Experimental pharmacokinetic properties

Active compound
Experimental solubility and lipophilicity
LogP : 3.87
Solubility : 13.0 mg/mL (R2)
Predicted properties (SwissADME)

Physicochemical Properties

Prodrug
Formula : C26H40N2O3
Molecular weight : 428.61
Num. heavy atoms : 31
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.81
Num. rotatable bonds : 5
Num. H-bond acceptors : 5
Num. H-bond donors : 1
Molar Refractivity : 125.52
Plasma TPSA : 81.75

Active compound

Lipophilicity

Prodrug
Log Po/w (iLOGP) : 3.55
Log Po/w (XLOGP3) : 4.69
Log Po/w (WLOGP) : 5.04
Log Po/w (MLOGP) : 3.98
Log Po/w (SILICOS-IT) : 4.68
Consensus Log Po/w : 4.39

Active compound

Water Solubility

Prodrug
Log S (ESOL) : -5.12
Solubility : 0.00324; 0.00000755
Class : Moderately soluble
Log S (Ali) : -6.13
Solubility : 0.000314; 0.000000733
Class : Poorly soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00975; 0.0000228
Class : Moderately soluble

Pharmacokinetics

Prodrug
GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No; 0.0000228
Log Kp (skin permeation) : -5.58

Druglikeness

External web links (WL)

1) https://en.wikipedia.org/wiki/P1-185; 2) https://pubchem.ncbi.nlm.nih.gov/compound/44219330; 3) http://www.chemspider.com/Chemical-Structure.25052147.html; 4) https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/ChEMBL565873

References (R)

1) doi:10.1021/ml200303r; 2) doi:10.1021/jm900712n; 3) doi:10.1210/jc.2013-3937