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CAS 1056468-55-3 LP117 molecular structure lightbox
CAS RN: 1056468-55-3

LP117

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Batchno.20250104 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1056468-55-3
  • Purity/Analytical Methods: >99.0%
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1056468-55-3 / ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate

LP117 | Ethyl 2-((4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl)thio)hexanoate | ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate

Standard CAS: 1056468-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1056468-55-3
Multi CAS
No
Molecular Formula
C21H23ClN4O2S
Molecular Weight
431.000000
Exact Mass
430.123025
SMILES
CCCCC(C(=O)OCC)SC1=NC(=CC(=N1)Cl)NC2=CC3=C(C=C2)N=CC=C3
InChI
InChI=1S/C21H23ClN4O2S/c1-3-5-8-17(20(27)28-4-2)29-21-25-18(22)13-19(26-21)24-15-9-10-16-14(12-15)7-6-11-23-16/h6-7,9-13,17H,3-5,8H2,1-2H3,(H,24,25,26)
InChIKey
PGDAEUTURQTTPZ-UHFFFAOYSA-N
Synonyms
LP117 Ethyl 2-((4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl)thio)hexanoate ethyl 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylhexanoate CHEMBL461838 orb1707053

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
117.87
TPSA
77

LogP / Solubility

WLOGP
5.64
MLOGP
4.99
XLogP3
6.3
Consensus LogP
5.64
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.35

Drug-likeness / Medicinal Chemistry

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

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