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CAS 1952251-28-3 TAK-659 (hydrochloride) molecular structure lightbox
CAS RN: 1952251-28-3

TAK-659 (hydrochloride)

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260508 1ml Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1952251-28-3
  • Purity/Analytical Methods: >99.0%
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1952251-28-3 / 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;hydrochloride

Standard CAS: 1952251-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1952251-28-3
Multi CAS
No
Molecular Formula
C17H22ClFN6O
Molecular Weight
380.800000
Exact Mass
380.152765
SMILES
CN1C=C(C=N1)C2=NC(=C(C3=C2C(=O)NC3)F)N[C@@H]4CCCC[C@@H]4N.Cl
InChI
InChI=1S/C17H21FN6O.ClH/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19;/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23);1H/t11-,12+;/m0./s1
InChIKey
PTCFBXMEFRIEGV-ZVWHLABXSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
98.67
TPSA
97.86

LogP / Solubility

WLOGP
1.97
MLOGP
1.75
XLogP3
1.97
Consensus LogP
1.9
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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