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CAS 1808160-52-2 CF53 molecular structure lightbox
CAS RN: 1808160-52-2

CF53

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260401 10mg In stock Shanghai Inquiry
Batchno.20251003 1mg In stock Shanghai Inquiry
Batchno.20260509 25mg In stock Shanghai Inquiry
Batchno.20251201 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1808160-52-2
  • Purity/Analytical Methods: >99.0%
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1808160-52-2 / N-(3-cyclopropyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

Standard CAS: 1808160-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1808160-52-2
Multi CAS
No
Molecular Formula
C24H25N7O2
Molecular Weight
443.500000
Exact Mass
443.206973
SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)NC4=C3C(=NC(=N4)C)NC5=CC(=NN5C)C6CC6)OC
InChI
InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28)
InChIKey
JIYPVUCBRQNICX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
23
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
126.12
TPSA
106.68

LogP / Solubility

WLOGP
5.05
MLOGP
4.48
XLogP3
4.3
Consensus LogP
4.61
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84

Drug-likeness / Medicinal Chemistry

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

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