CAS RN: 116289-53-3
Tulopafant
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260515 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS116289-53-3
- Purity/Analytical Methods: >99.0%
116289-53-3 / (3R)-N-(3-benzoylphenyl)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
CHEMBL64449 | N-(3-benzoylphenyl)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide | Oprea1_615499
Basic Information
CAS
116289-53-3
Multi CAS
Yes
Molecular Formula
C25H19N3O2S
Molecular Weight
425.500000
Exact Mass
425.119798
SMILES
C1C2=C(C=CN2[C@H](S1)C3=CN=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H19N3O2S/c29-23(17-6-2-1-3-7-17)18-8-4-10-20(14-18)27-24(30)21-11-13-28-22(21)16-31-25(28)19-9-5-12-26-15-19/h1-15,25H,16H2,(H,27,30)
InChIKey
PQQFNXGONTVQLM-UHFFFAOYSA-N
Synonyms
CHEMBL64449
N-(3-benzoylphenyl)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
Oprea1_615499
orb1706505
SCHEMBL9120809
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
23
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
122.37
TPSA
63.99
LogP / Solubility
WLOGP
5.16
MLOGP
4.57
XLogP3
3.8
Consensus LogP
4.51
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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