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CAS 170568-47-5 U-101017 molecular structure lightbox
CAS RN: 170568-47-5

U-101017

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250313 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS170568-47-5
  • Purity/Analytical Methods: >99.0%
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170568-47-5 / tert-butyl 7-chloro-5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]imidazo[1,5-a]quinoline-3-carboxylate

Standard CAS: 170568-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170568-47-5
Multi CAS
No
Molecular Formula
C23H27ClN4O3
Molecular Weight
442.900000
Exact Mass
442.177168
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C(=O)C2=CC3=C(N=CN3C4=C2C=C(C=C4)Cl)C(=O)OC(C)(C)C
InChI
InChI=1S/C23H27ClN4O3/c1-13-10-27(11-14(2)26-13)21(29)17-9-19-20(22(30)31-23(3,4)5)25-12-28(19)18-7-6-15(24)8-16(17)18/h6-9,12-14,26H,10-11H2,1-5H3/t13-,14+
InChIKey
JOJRKTAQXYPHBT-OKILXGFUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
13
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
120.84
TPSA
75.94

LogP / Solubility

WLOGP
3.92
MLOGP
3.48
XLogP3
4.7
Consensus LogP
4.03
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.64

Drug-likeness / Medicinal Chemistry

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

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