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CAS 2135642-56-5 TAM-IN-2 molecular structure lightbox
CAS RN: 2135642-56-5

TAM-IN-2

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260427 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2135642-56-5
  • Purity/Analytical Methods: >99.0%
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2135642-56-5 / N-[4-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

Standard CAS: 2135642-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2135642-56-5
Multi CAS
No
Molecular Formula
C31H27F2N7O3
Molecular Weight
583.600000
Exact Mass
583.214344
SMILES
CC(=O)N1CCC(CC1)C2=CC(=C3N2N=CN=C3N)C4=C(C=C(C=C4)NC(=O)C5=CC=CN(C5=O)C6=CC=C(C=C6)F)F
InChI
InChI=1S/C31H27F2N7O3/c1-18(41)38-13-10-19(11-14-38)27-16-25(28-29(34)35-17-36-40(27)28)23-9-6-21(15-26(23)33)37-30(42)24-3-2-12-39(31(24)43)22-7-4-20(32)5-8-22/h2-9,12,15-17,19H,10-11,13-14H2,1H3,(H,37,42)(H2,34,35,36)
InChIKey
PLCVJNJRUVNDEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
27
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
156.97
TPSA
127.62

LogP / Solubility

WLOGP
4.39
MLOGP
3.91
XLogP3
3
Consensus LogP
3.77
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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