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CAS 1049704-18-8 MA242 molecular structure lightbox
CAS RN: 1049704-18-8

MA242

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Batchno.20250321 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1049704-18-8
  • Purity/Analytical Methods: >99.0%
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1049704-18-8 / 10-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one;2,2,2-trifluoroacetic acid

MA242 | 7-((4-chlorobenzyl)amino)-1-tosyl-3,4-dihydropyrrolo[4,3,2-de]quinolin-8(1H)-one 2,2,2-trifluoroacetate | orb1709205

Standard CAS: 1049704-18-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049704-18-8
Multi CAS
No
Molecular Formula
C26H21ClF3N3O5S
Molecular Weight
580.000000
Exact Mass
579.084254
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C3CCN=C4C3=C2C(=O)C(=C4)NCC5=CC=C(C=C5)Cl.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C24H20ClN3O3S.C2HF3O2/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16;3-2(4,5)1(6)7/h2-9,12,14,27H,10-11,13H2,1H3;(H,6,7)
InChIKey
YTSFRIUMZUCDMV-UHFFFAOYSA-N
Synonyms
MA242 7-((4-chlorobenzyl)amino)-1-tosyl-3,4-dihydropyrrolo[4,3,2-de]quinolin-8(1H)-one 2,2,2-trifluoroacetate orb1709205 SCHEMBL31500123 ZRB70418

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
17
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
137.7
TPSA
117.83

LogP / Solubility

WLOGP
4.54
MLOGP
4.04
XLogP3
4.54
Consensus LogP
4.37
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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