Basic information about inhibitors

IPAD-DB ID	D01391
Name	Ac-YVAD-cmk
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 4 H 3 3 C l N 4 O 8
Molecular Weight	541.0 g/mol
IUPAC Name	(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid
InChI	InChI=1S/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/t13-,17-,18-,21-/m0/s1
InChIKey	UOUBHJRCKHLGFB-DGJUNBOTSA-N
Canonical SMILES	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C
PubChem CID	9915279
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki
EC50	150 nM (androgen receptor)
IC50
Inhibition	29% (AR aggregation), 32% (htt aggregation), 15% (PolyQ peptide aggregation)
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	AR
Effects	Effective at reducing the amount of Htt exon 1-GFP present,
Research Models	In PC-12 cell, in Drosophila,
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	540.99
Hac(Computed by SwissADME)	37
Volume(Computed by ADMETlab 2.0)	520.895
Density(Computed by ADMETlab 2.0)	1.037
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	1
nHet(Computed by ADMETlab 2.0)	13
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	1.5
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-2.261
LogD(Computed by ADMETlab 2.0)	-0.555

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.321
TPSA(Computed by SwissADME)	191
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	18

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.97

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.11