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CAS 1300031-70-2 Bromodomain inhibitor-8 molecular structure lightbox
CAS RN: 1300031-70-2

Bromodomain inhibitor-8

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1300031-70-2
  • Purity/Analytical Methods: >99.0%
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1300031-70-2 / methyl 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

Standard CAS: 1300031-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1300031-70-2
Multi CAS
No
Molecular Formula
C26H25ClN2O3
Molecular Weight
448.900000
Exact Mass
448.155370
SMILES
C[C@H]1C[C@H](C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)OC)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H25ClN2O3/c1-16-14-24(28-22-11-9-21(27)10-12-22)23-15-20(8-13-25(23)29(16)17(2)30)18-4-6-19(7-5-18)26(31)32-3/h4-13,15-16,24,28H,14H2,1-3H3/t16-,24+/m0/s1
InChIKey
UUWRMPUSYYZXJY-UPCLLVRISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
128.27
TPSA
58.64

LogP / Solubility

WLOGP
6.09
MLOGP
5.39
XLogP3
5.5
Consensus LogP
5.66
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
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)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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