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CAS 917111-44-5 CYT997 molecular structure lightbox
CAS RN: 917111-44-5

CYT997

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260111 100mg Out of stock Inquiry
Batchno.20250114 10mg Out of stock Inquiry
Batchno.20260219 1mg In stock Shanghai Inquiry
Batchno.20250920 50mg Out of stock Inquiry
Batchno.20251129 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS917111-44-5
  • Purity/Analytical Methods: >99.0%
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917111-44-5 / 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea

Standard CAS: 917111-44-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
917111-44-5
Multi CAS
Yes
Molecular Formula
C24H30N6O2
Molecular Weight
434.500000
Exact Mass
434.243024
InChI
InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1
InChIKey
MTJHLONVHHPNSI-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
126.96
TPSA
101.06

LogP / Solubility

WLOGP
4.95
MLOGP
4.38
XLogP3
3.6
Consensus LogP
4.31
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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