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CAS 130663-39-7 PD 123319 ditrifluoroacetate molecular structure lightbox
CAS RN: 130663-39-7

PD 123319 ditrifluoroacetate

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260126 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
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Batchno.20250902 1ml In stock Inquiry
  • Product code: starshine_CAS130663-39-7
  • Purity/Analytical Methods: >99.0%
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130663-39-7 / (6S)-1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

Standard CAS: 130663-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130663-39-7
Multi CAS
No
Molecular Formula
C31H32N4O3
Molecular Weight
508.600000
Exact Mass
508.247441
SMILES
CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C
InChI
InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
InChIKey
YSTVFDAKLDMYCR-NDEPHWFRSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
23
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
147.24
TPSA
78.67

LogP / Solubility

WLOGP
4.48
MLOGP
3.98
XLogP3
4.4
Consensus LogP
4.29
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

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