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CAS 2093391-24-1 HJB-97 molecular structure lightbox
CAS RN: 2093391-24-1

HJB-97

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260224 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2093391-24-1
  • Purity/Analytical Methods: >99.0%
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2093391-24-1 / 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-N-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

Standard CAS: 2093391-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2093391-24-1
Multi CAS
No
Molecular Formula
C26H28N8O3
Molecular Weight
500.600000
Exact Mass
500.228437
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NC
InChI
InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)
InChIKey
JNYHQYRTYFSMSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
23
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
3
Molar refractivity
139.47
TPSA
135.78

LogP / Solubility

WLOGP
4.59
MLOGP
4.07
XLogP3
3.9
Consensus LogP
4.19
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-2.52

Drug-likeness / Medicinal Chemistry

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

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