CAS RN: 2380001-43-2
Reverse transcriptase-IN-1
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2380001-43-2
- Purity/Analytical Methods: >99.0%
2380001-43-2 / 4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-nitroanilino]quinazolin-2-yl]amino]benzonitrile
Basic Information
CAS
2380001-43-2
Multi CAS
No
Molecular Formula
C25H17N7O2
Molecular Weight
447.400000
Exact Mass
447.144373
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC3=CC=CC=C32)NC4=CC=C(C=C4)C#N)[N+](=O)[O-])/C=C/C#N
InChI
InChI=1S/C25H17N7O2/c1-16-13-18(5-4-12-26)14-22(32(33)34)23(16)30-24-20-6-2-3-7-21(20)29-25(31-24)28-19-10-8-17(15-27)9-11-19/h2-11,13-14H,1H3,(H2,28,29,30,31)/b5-4+
InChIKey
MNZKGXAFXCQSCG-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
129.74
TPSA
140.56
LogP / Solubility
WLOGP
5.74
MLOGP
5.08
XLogP3
5.9
Consensus LogP
5.57
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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