CAS RN: 1387090-01-8
DYRKs-IN-1
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260420 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1387090-01-8
- Purity/Analytical Methods: >99.0%
1387090-01-8 / N-[5-[(3-amino-1-phenylpropyl)carbamoyl]-2-chlorophenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
Basic Information
CAS
1387090-01-8
Multi CAS
No
Molecular Formula
C30H30ClN7O4
Molecular Weight
588.100000
Exact Mass
587.204780
SMILES
C1CC2CN(CC1O2)C3=NC=C4C=C(C(=O)NC4=N3)C(=O)NC5=C(C=CC(=C5)C(=O)NC(CCN)C6=CC=CC=C6)Cl
InChI
InChI=1S/C30H30ClN7O4/c31-23-9-6-18(27(39)34-24(10-11-32)17-4-2-1-3-5-17)13-25(23)35-28(40)22-12-19-14-33-30(37-26(19)36-29(22)41)38-15-20-7-8-21(16-38)42-20/h1-6,9,12-14,20-21,24H,7-8,10-11,15-16,32H2,(H,34,39)(H,35,40)(H,33,36,37,41)
InChIKey
MRWURALZVKJHPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
22
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
159.99
TPSA
155.33
LogP / Solubility
WLOGP
3.41
MLOGP
3.05
XLogP3
2.5
Consensus LogP
2.99
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9
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