CAS RN: 1173204-81-3
PKI-402
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250807 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1173204-81-3
- Purity/Analytical Methods: >99.0%
1173204-81-3 / 1-[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PKI-402 | PKI402 | PKI 402
Basic Information
CAS
1173204-81-3
Multi CAS
No
Molecular Formula
C29H34N10O3
Molecular Weight
570.600000
Exact Mass
570.281535
SMILES
CCN1C2=C(C(=NC(=N2)C3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)C)N6CCOCC6)N=N1
InChI
InChI=1S/C29H34N10O3/c1-3-39-27-24(34-35-39)26(37-16-18-42-19-17-37)32-25(33-27)20-4-8-22(9-5-20)30-29(41)31-23-10-6-21(7-11-23)28(40)38-14-12-36(2)13-15-38/h4-11H,3,12-19H2,1-2H3,(H2,30,31,41)
InChIKey
ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Synonyms
PKI-402
PKI402
PKI 402
A5XSH56P2N
RefChem:929365
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
21
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
2
Molar refractivity
159.74
TPSA
133.64
LogP / Solubility
WLOGP
2.78
MLOGP
2.49
XLogP3
1.6
Consensus LogP
2.29
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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