CAS RN: 1003878-07-6
GSK 1562590 HYDROCHLORIDE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250414 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS1003878-07-6
- Purity/Analytical Methods: >99.0%
1003878-07-6 / 3-[4-[(1R)-1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide;hydrochloride
GSK 1562590 (hydrochloride) | 3-[4-[(1R)-1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide;hydrochloride | N-[(1R)-1-[3'-(Aminocarbonyl)[1,1'-biphenyl]-4-yl]-2-(1-pyrrolidinyl)ethyl]-6,7-dichloro-2,3-dihydro-N-methyl-3-oxo-4H-1,4-benzoxazine-4-acetamidehydrochloride
Basic Information
CAS
1003878-07-6
Multi CAS
Yes
Molecular Formula
C30H31Cl3N4O4
Molecular Weight
617.900000
Exact Mass
616.141089
SMILES
CN([C@@H](CN1CCCC1)C2=CC=C(C=C2)C3=CC(=CC=C3)C(=O)N)C(=O)CN4C(=O)COC5=CC(=C(C=C54)Cl)Cl.Cl
InChI
InChI=1S/C30H30Cl2N4O4.ClH/c1-34(28(37)17-36-25-14-23(31)24(32)15-27(25)40-18-29(36)38)26(16-35-11-2-3-12-35)20-9-7-19(8-10-20)21-5-4-6-22(13-21)30(33)39;/h4-10,13-15,26H,2-3,11-12,16-18H2,1H3,(H2,33,39);1H/t26-;/m0./s1
InChIKey
XTVXEMMIPYMBLL-SNYZSRNZSA-N
Synonyms
GSK 1562590 (hydrochloride)
3-[4-[(1R)-1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide;hydrochloride
N-[(1R)-1-[3'-(Aminocarbonyl)[1,1'-biphenyl]-4-yl]-2-(1-pyrrolidinyl)ethyl]-6,7-dichloro-2,3-dihydro-N-methyl-3-oxo-4H-1,4-benzoxazine-4-acetamidehydrochloride
XTVXEMMIPYMBLL-SNYZSRNZSA-N
orb1704503
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
163.14
TPSA
96.18
LogP / Solubility
WLOGP
5.2
MLOGP
4.63
XLogP3
5.2
Consensus LogP
5.01
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.95
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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