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CAS 1312471-39-8 ON1231320 molecular structure lightbox
CAS RN: 1312471-39-8

ON1231320

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Batchno.20260103 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1312471-39-8
  • Purity/Analytical Methods: >99.0%
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1312471-39-8 / 6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one

Standard CAS: 1312471-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312471-39-8
Multi CAS
No
Molecular Formula
C22H15F2N5O3S
Molecular Weight
467.400000
Exact Mass
467.086367
SMILES
CN1C2=NC(=NC=C2C=C(C1=O)S(=O)(=O)C3=C(C=C(C=C3)F)F)NC4=CC5=C(C=C4)NC=C5
InChI
InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
InChIKey
ZEHBZHZMQSHZFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
25
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
118.17
TPSA
109.74

LogP / Solubility

WLOGP
3.66
MLOGP
3.26
XLogP3
3.3
Consensus LogP
3.41
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
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)
-2.97

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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