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CAS 1852495-86-3 MGV354 molecular structure lightbox
CAS RN: 1852495-86-3

MGV354

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1852495-86-3
  • Purity/Analytical Methods: >99.0%
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1852495-86-3 / 1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

Standard CAS: 1852495-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1852495-86-3
Multi CAS
No
Molecular Formula
C35H37N5O3
Molecular Weight
575.700000
Exact Mass
575.289640
SMILES
CC1=C(C=CC(=C1)C2CCN(CC2)C(=O)C3CC3)NC4CCC5=C4C(=CC=C5)C6=NC(=CC=C6)N7C(=C(C=N7)C(=O)O)C
InChI
InChI=1S/C35H37N5O3/c1-21-19-26(23-15-17-39(18-16-23)34(41)25-9-10-25)12-13-29(21)37-31-14-11-24-5-3-6-27(33(24)31)30-7-4-8-32(38-30)40-22(2)28(20-36-40)35(42)43/h3-8,12-13,19-20,23,25,31,37H,9-11,14-18H2,1-2H3,(H,42,43)
InChIKey
MAUQVVDVXCBOHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
23
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
165.63
TPSA
100.35

LogP / Solubility

WLOGP
6.46
MLOGP
5.73
XLogP3
5.5
Consensus LogP
5.9
Log S (ESOL)
-7.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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