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CAS 128837-71-8 PKSI 527 molecular structure lightbox
CAS RN: 128837-71-8

PKSI 527

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250319 100mg In stock Shanghai Inquiry
Batchno.20260130 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS128837-71-8
  • Purity/Analytical Methods: >99.0%
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128837-71-8 / 2-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid;hydrochloride

Standard CAS: 128837-71-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128837-71-8
Multi CAS
No
Molecular Formula
C25H32ClN3O4
Molecular Weight
474.000000
Exact Mass
473.208134
SMILES
C1CC(CCC1CN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC(=O)O.Cl
InChI
InChI=1S/C25H31N3O4.ClH/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30;/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30);1H/t19?,20?,22-;/m0./s1
InChIKey
NAXNMKUKSBHHMP-QCXPCDNBSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
130.24
TPSA
121.52

LogP / Solubility

WLOGP
3.17
MLOGP
2.82
XLogP3
3.17
Consensus LogP
3.05
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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