CAS RN: 1203902-67-3
4-ethyl-N-(4-((3-ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)piperazine-1-carboxamide
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- Product code: starshine_CAS1203902-67-3
- Purity/Analytical Methods: >99.0%
1203902-67-3 / 4-ethyl-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperazine-1-carboxamide
Epitinib | UNII-WZ97ZE4UUG | HMPL-813
Basic Information
CAS
1203902-67-3
Multi CAS
No
Molecular Formula
C24H26N6O2
Molecular Weight
430.500000
Exact Mass
430.211724
SMILES
CCN1CCN(CC1)C(=O)NC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC=CC(=C4)C#C)OC
InChI
InChI=1S/C24H26N6O2/c1-4-17-7-6-8-18(13-17)27-23-19-14-21(22(32-3)15-20(19)25-16-26-23)28-24(31)30-11-9-29(5-2)10-12-30/h1,6-8,13-16H,5,9-12H2,2-3H3,(H,28,31)(H,25,26,27)
InChIKey
DQAZPZIYEOGZAF-UHFFFAOYSA-N
Synonyms
Epitinib
UNII-WZ97ZE4UUG
HMPL-813
Epitinib [WHO-DD]
WZ97ZE4UUG
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
126.46
TPSA
82.62
LogP / Solubility
WLOGP
3.53
MLOGP
3.14
XLogP3
3
Consensus LogP
3.22
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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