CAS RN: 1173154-32-9
ALB-127158
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1173154-32-9
- Purity/Analytical Methods: >99.0%
1173154-32-9 / 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
ALB-127158(a) | RefChem:110522 | ALB-127158A
Basic Information
CAS
1173154-32-9
Multi CAS
No
Molecular Formula
C23H21FN4O2
Molecular Weight
404.400000
Exact Mass
404.164854
SMILES
CN1C2=C(CNCC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)OCC5=NC=C(C=C5)F
InChI
InChI=1S/C23H21FN4O2/c1-27-21-6-8-25-13-20(21)19-5-4-17(10-22(19)27)28-9-7-18(11-23(28)29)30-14-16-3-2-15(24)12-26-16/h2-5,7,9-12,25H,6,8,13-14H2,1H3
InChIKey
VUUUHLIHQHVLLE-UHFFFAOYSA-N
Synonyms
ALB-127158(a)
RefChem:110522
ALB-127158A
2(1H)-Pyridinone, 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-7-yl)-
ALB-127158
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
112.45
TPSA
61.08
LogP / Solubility
WLOGP
3.09
MLOGP
2.74
XLogP3
1.7
Consensus LogP
2.51
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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