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CAS 1303469-70-6 KHK-IN-1 molecular structure lightbox
CAS RN: 1303469-70-6

KHK-IN-1

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  • Product code: starshine_CAS1303469-70-6
  • Purity/Analytical Methods: >99.0%
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1303469-70-6 / 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine

Standard CAS: 1303469-70-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1303469-70-6
Multi CAS
No
Molecular Formula
C21H26N8S
Molecular Weight
422.600000
Exact Mass
422.200114
SMILES
CSC1=CC=CC=C1NC2=NC(=NC3=C2N=CN=C3NCC4CC4)N5CCNCC5
InChI
InChI=1S/C21H26N8S/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)
InChIKey
HFLMLZKGLUEWBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
3
Molar refractivity
122.93
TPSA
90.89

LogP / Solubility

WLOGP
3.12
MLOGP
2.77
XLogP3
3.2
Consensus LogP
3.03
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

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)
-3.08

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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