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CAS 1443414-10-5 ML246 molecular structure lightbox
CAS RN: 1443414-10-5

ML246

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1443414-10-5
  • Purity/Analytical Methods: >99.0%
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1443414-10-5 / 4-(7-benzyl-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl)cyclohexan-1-ol

Standard CAS: 1443414-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443414-10-5
Multi CAS
No
Molecular Formula
C31H30N4O
Molecular Weight
474.600000
Exact Mass
474.241962
SMILES
C1CC(CCC1N2C=NC3=C(C2=N)C(=C(N3CC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)O
InChI
InChI=1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2
InChIKey
WSMXAUJFLWRPNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
27
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
143.51
TPSA
66.83

LogP / Solubility

WLOGP
6.18
MLOGP
5.47
XLogP3
5.6
Consensus LogP
5.75
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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