CAS RN: 1637735-84-2
FIIN-3
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260308 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1637735-84-2
- Purity/Analytical Methods: >99.0%
1637735-84-2 / N-[4-[[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
Basic Information
CAS
1637735-84-2
Multi CAS
No
Molecular Formula
C34H36Cl2N8O4
Molecular Weight
691.600000
Exact Mass
690.223657
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(CC4=CC=C(C=C4)NC(=O)C=C)C(=O)NC5=C(C(=CC(=C5Cl)OC)OC)Cl
InChI
InChI=1S/C34H36Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h5-13,18-19,21H,1,14-17,20H2,2-4H3,(H,40,45)(H,41,46)(H,37,38,39)
InChIKey
SFLKJNSBBVSPFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
3
Molar refractivity
191.5
TPSA
124.19
LogP / Solubility
WLOGP
6.66
MLOGP
5.92
XLogP3
5.6
Consensus LogP
6.06
Log S (ESOL)
-7.97
Class (ESOL)
Insoluble
Log S (Ali)
-10.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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