CAS RN: 2097853-86-4
MLT-747
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2097853-86-4
- Purity/Analytical Methods: >99.0%
2097853-86-4 / 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea
Basic Information
CAS
2097853-86-4
Multi CAS
No
Molecular Formula
C20H21Cl2N7O3
Molecular Weight
478.300000
Exact Mass
477.108293
SMILES
C[C@@H](C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)C(=O)N4CCCC4)Cl)OC
InChI
InChI=1S/C20H21Cl2N7O3/c1-11(32-2)18-14(10-23-16-8-15(22)27-29(16)18)26-20(31)25-12-7-13(21)17(24-9-12)19(30)28-5-3-4-6-28/h7-11H,3-6H2,1-2H3,(H2,25,26,31)/t11-/m0/s1
InChIKey
OJTGJRAKRGEDPI-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
120.45
TPSA
113.75
LogP / Solubility
WLOGP
4.02
MLOGP
3.57
XLogP3
1.8
Consensus LogP
3.13
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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