![CAS 155488-25-8 N-[(3R)-1-(3,3-Dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1H-1,4-benzodiazepin-3-yl]-N’-[3-(methylamino)phenyl]urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/155488-25-8.gif)
CAS RN: 155488-25-8
N-[(3R)-1-(3,3-Dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1H-1,4-benzodiazepin-3-yl]-N’-[3-(methylamino)phenyl]urea
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS155488-25-8
- Purity/Analytical Methods: >99.0%
155488-25-8 / 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
Basic Information
CAS
155488-25-8
Multi CAS
No
Molecular Formula
C28H30N6O3
Molecular Weight
498.600000
Exact Mass
498.237939
SMILES
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)NC)C4=CC=CC=N4
InChI
InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1
InChIKey
YDZYKNJZCVIKPP-VWLOTQADSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
145.06
TPSA
115.79
LogP / Solubility
WLOGP
4.07
MLOGP
3.62
XLogP3
3.8
Consensus LogP
3.83
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 155493-93-9 [[4-(CHLOROSULFONYL)BENZOYL]AMINO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2281694.gif)
