CAS RN: 1286279-29-5
BMS813160
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1286279-29-5
- Purity/Analytical Methods: >99.0%
1286279-29-5 / N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(7-tert-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
Basic Information
CAS
1286279-29-5
Multi CAS
No
Molecular Formula
C25H40N8O2
Molecular Weight
484.600000
Exact Mass
484.327423
SMILES
CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NC3=NC=NC4=CC(=NN43)C(C)(C)C)NC(C)(C)C
InChI
InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1
InChIKey
CMVHFGNTABZQJU-HCXYKTFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
9
Fraction Csp3
0.72
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
135.14
TPSA
116.55
LogP / Solubility
WLOGP
2.25
MLOGP
2.01
XLogP3
2.7
Consensus LogP
2.32
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-4.08
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 1286692-89-4 ETHYL 6-BENZYL-2-OXA-6-AZASPIRO[3.4]OCTANE-8-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1286692-89-4.gif)
