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CAS 125991-51-7 TNP 351 molecular structure lightbox
CAS RN: 125991-51-7

TNP 351

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS125991-51-7
  • Purity/Analytical Methods: >99.0%
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125991-51-7 / (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid

Standard CAS: 125991-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125991-51-7
Multi CAS
No
Molecular Formula
C21H24N6O5
Molecular Weight
440.500000
Exact Mass
440.180818
SMILES
C1=CC(=CC=C1CCCC2=CNC3=NC(=NC(=C23)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H24N6O5/c22-17-16-13(10-24-18(16)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-14(20(31)32)8-9-15(28)29/h4-7,10,14H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)/t14-/m0/s1
InChIKey
WLGCEMWNUHSIIS-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
6
Molar refractivity
116.94
TPSA
197.31

LogP / Solubility

WLOGP
1.35
MLOGP
1.21
XLogP3
1.5
Consensus LogP
1.35
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.45

Drug-likeness / Medicinal Chemistry

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

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