CAS RN: 1345847-93-9

Altiratinib

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  • Product code: starshine_CAS1345847-93-9
  • Purity/Analytical Methods: >99.0%
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1345847-93-9 / 1-N'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Standard CAS: 1345847-93-9 Multi CAS: No

Basic Information

CAS
1345847-93-9
Multi CAS
No
Molecular Formula
C26H21F3N4O4
Molecular Weight
510.500000
Exact Mass
510.151490
SMILES
C1CC1C(=O)NC2=NC=CC(=C2)OC3=C(C=C(C(=C3)F)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F)F
InChI
InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
InChIKey
GNNDEPIMDAZHRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
127.35
TPSA
109.42

LogP / Solubility

WLOGP
5
MLOGP
4.43
XLogP3
4.3
Consensus LogP
4.58
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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