CAS RN: 2070014-87-6
MRT68921 hydrochloride
Product Availability
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5 package records0 with current stock1 grade group
- Product code: LINM899617
2070014-87-6 / N-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;hydrochloride
Basic Information
CAS
2070014-87-6
Multi CAS
No
Molecular Formula
C25H35ClN6O
Molecular Weight
471.000000
Exact Mass
470.256088
SMILES
CN1CCC2=C(C1)C=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4CCC4)C5CC5.Cl
InChI
InChI=1S/C25H34N6O.ClH/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18;/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30);1H
InChIKey
SCEOGAWLKSVXHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
134.48
TPSA
82.18
LogP / Solubility
WLOGP
4.23
MLOGP
3.75
XLogP3
4.23
Consensus LogP
4.07
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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- Product Code: LINS900358
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