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CAS 917111-49-0 CYT997 molecular structure lightbox
CAS RN: 917111-49-0

CYT997

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260526 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS917111-49-0
  • Purity/Analytical Methods: >99.0%
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917111-49-0 / 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;dihydrochloride

Standard CAS: 917111-49-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
917111-49-0
Multi CAS
Yes
Molecular Formula
C24H32CL2N6O2
Molecular Weight
507.500000
Exact Mass
506.196380
InChI
InChI=1S/C24H30N6O2.2ClH/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);2*1H/t19-;;/m0../s1
InChIKey
HGDCRTLMRFHNOZ-TXEPZDRESA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
141.46
TPSA
101.06

LogP / Solubility

WLOGP
5.79
MLOGP
5.14
XLogP3
5.79
Consensus LogP
5.57
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-7.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
3

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