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CAS 942487-16-3 PF-03814735 molecular structure lightbox
CAS RN: 942487-16-3

PF-03814735

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Batchno.20260304 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS942487-16-3
  • Purity/Analytical Methods: >99.0%
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942487-16-3 / N-[2-[(1S,8R)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide

Standard CAS: 942487-16-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
942487-16-3
Multi CAS
Yes
Molecular Formula
C23F3H25N6O2
Molecular Weight
474.500000
Exact Mass
474.199109
InChI
InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m1/s1
InChIKey
RYYNGWLOYLRZLK-MOPGFXCFSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
118.27
TPSA
99.25

LogP / Solubility

WLOGP
4.06
MLOGP
3.6
XLogP3
3
Consensus LogP
3.55
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
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)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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