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CAS 220448-02-2 2-(7-CHLORO-5-METHYL-4-OXO-3-PHENYL-4,5-DIHYDRO-3H-PYRIDAZINO[4,5-B]INDOL-1-YL)-N,N-DIMETHYLACETAMIDE molecular structure lightbox
CAS RN: 220448-02-2

2-(7-CHLORO-5-METHYL-4-OXO-3-PHENYL-4,5-DIHYDRO-3H-PYRIDAZINO[4,5-B]INDOL-1-YL)-N,N-DIMETHYLACETAMIDE

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  • Product code: starshine_CAS220448-02-2
  • Purity/Analytical Methods: >99.0%
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220448-02-2 / 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide

Standard CAS: 220448-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220448-02-2
Multi CAS
No
Molecular Formula
C21H19ClN4O2
Molecular Weight
394.900000
Exact Mass
394.119654
SMILES
CN1C2=C(C=CC(=C2)Cl)C3=C1C(=O)N(N=C3CC(=O)N(C)C)C4=CC=CC=C4
InChI
InChI=1S/C21H19ClN4O2/c1-24(2)18(27)12-16-19-15-10-9-13(22)11-17(15)25(3)20(19)21(28)26(23-16)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKey
HJSQVJOROCIILI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
19
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
111.23
TPSA
60.13

LogP / Solubility

WLOGP
3.16
MLOGP
2.81
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
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)
-2.88

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

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