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CAS 1476074-39-1 vx984 molecular structure lightbox
CAS RN: 1476074-39-1

vx984

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Batchno.20251023 100mg Out of stock Inquiry
Batchno.20251120 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1476074-39-1
  • Purity/Analytical Methods: >99.0%
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1476074-39-1 / 8-[(2S)-1-[[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

Standard CAS: 1476074-39-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1476074-39-1
Multi CAS
No
Molecular Formula
C23H23N7O
Molecular Weight
415.500000
Exact Mass
415.208962
SMILES
[2H]C1=C(C(=NC(=N1)C)[2H])C2=CC(=NC=N2)NC[C@@H](C)C3=CC=CC4=C(C=CN=C43)C(=O)NC
InChI
InChI=1S/C23H23N7O/c1-14(17-5-4-6-18-19(23(31)24-3)7-8-25-22(17)18)10-28-21-9-20(29-13-30-21)16-11-26-15(2)27-12-16/h4-9,11-14H,10H2,1-3H3,(H,24,31)(H,28,29,30)/t14-/m1/s1/i11D,12D
InChIKey
PEACIOGDEQRHFA-KIYKJNLWSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
22
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
119.83
TPSA
105.58

LogP / Solubility

WLOGP
3.37
MLOGP
2.99
XLogP3
2.7
Consensus LogP
3.02
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
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)
-2.85

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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