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CAS 1310340-58-9 VBY-825 molecular structure lightbox
CAS RN: 1310340-58-9

VBY-825

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250513 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1310340-58-9
  • Purity/Analytical Methods: >99.0%
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1310340-58-9 / (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide

Standard CAS: 1310340-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1310340-58-9
Multi CAS
No
Molecular Formula
C23H29F4N3O5S
Molecular Weight
535.600000
Exact Mass
535.176405
SMILES
CC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](C3=CC=C(C=C3)F)C(F)(F)F
InChI
InChI=1S/C23H29F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,20-/m0/s1
InChIKey
PPUXXDKQNAHHON-BJLQDIEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
3
Molar refractivity
121.89
TPSA
121.44

LogP / Solubility

WLOGP
1.95
MLOGP
1.76
XLogP3
2.7
Consensus LogP
2.14
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-4.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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