CAS RN: 2245072-20-0
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- Product code: starshine_CAS2245072-20-0
- Purity/Analytical Methods: >99.0%
2245072-20-0 / (2R)-2-(dimethylcarbamothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
Basic Information
CAS
2245072-20-0
Multi CAS
No
Molecular Formula
C28H33N7O2S
Molecular Weight
531.700000
Exact Mass
531.241644
SMILES
CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCC[C@@H]5C(=S)N(C)C
InChI
InChI=1S/C28H33N7O2S/c1-18-14-19(11-12-20(18)15-29-28(37)34-13-7-10-24(34)27(38)32(2)3)26(36)35-17-21-16-30-33(4)25(21)31-22-8-5-6-9-23(22)35/h5-6,8-9,11-12,14,16,24,31H,7,10,13,15,17H2,1-4H3,(H,29,37)/t24-/m0/s1
InChIKey
AOPORIRPXVMWSL-DEOSSOPVSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
17
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
152.87
TPSA
85.74
LogP / Solubility
WLOGP
4.2
MLOGP
3.73
XLogP3
2.8
Consensus LogP
3.58
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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