CAS RN: 1303470-48-5
KHK-IN-1 (hydrochloride)
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS1303470-48-5
- Purity/Analytical Methods: >99.0%
1303470-48-5 / 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine;hydrochloride
Basic Information
CAS
1303470-48-5
Multi CAS
No
Molecular Formula
C21H27ClN8S
Molecular Weight
459.000000
Exact Mass
458.176792
SMILES
CSC1=CC=CC=C1NC2=NC(=NC3=C2N=CN=C3NCC4CC4)N5CCNCC5.Cl
InChI
InChI=1S/C21H26N8S.ClH/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29;/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28);1H
InChIKey
VKIBPWKARAEIHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
3
Molar refractivity
130.18
TPSA
90.89
LogP / Solubility
WLOGP
3.54
MLOGP
3.15
XLogP3
3.54
Consensus LogP
3.41
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 1303588-27-3 7-Chloro-1,2,3,4-tetrahydro-[1,8]naphthyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82605535.gif)
