CAS RN: 1887161-80-9
RORγt Inverse agonist 6
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250125 | 100mg | Out of stock | Inquiry | ||
| Batchno.20251015 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20251105 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250912 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20251007 | 5mg | In stock | Shanghai | Inquiry | |
| Batchno.20251210 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1887161-80-9
- Purity/Analytical Methods: >99.0%
1887161-80-9 / (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
Basic Information
CAS
1887161-80-9
Multi CAS
No
Molecular Formula
C28H29ClN6O5
Molecular Weight
565.000000
Exact Mass
564.188796
SMILES
CC(C)N1C2=C(C=C(C=C2)NC(=O)N3CCO[C@H](C3)C(=O)NC4=CC(=C(C=C4)C#N)Cl)C(=O)N(C1=O)CC5CC5
InChI
InChI=1S/C28H29ClN6O5/c1-16(2)35-23-8-7-19(11-21(23)26(37)34(28(35)39)14-17-3-4-17)32-27(38)33-9-10-40-24(15-33)25(36)31-20-6-5-18(13-30)22(29)12-20/h5-8,11-12,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,31,36)(H,32,38)/t24-/m1/s1
InChIKey
QUTSLTZISBFEOJ-XMMPIXPASA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
16
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
150.71
TPSA
138.46
LogP / Solubility
WLOGP
3.55
MLOGP
3.17
XLogP3
2.5
Consensus LogP
3.07
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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