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CAS 1508250-72-3 EGF816 (mesylate) molecular structure lightbox
CAS RN: 1508250-72-3

EGF816 (mesylate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1508250-72-3
  • Purity/Analytical Methods: >99.0%
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1508250-72-3 / N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;methanesulfonic acid

Standard CAS: 1508250-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1508250-72-3
Multi CAS
No
Molecular Formula
C27H35ClN6O5S
Molecular Weight
591.100000
Exact Mass
590.207817
SMILES
CC1=NC=CC(=C1)C(=O)NC2=NC3=C(N2[C@@H]4CCCCN(C4)C(=O)/C=C/CN(C)C)C(=CC=C3)Cl.CS(=O)(=O)O
InChI
InChI=1S/C26H31ClN6O2.CH4O3S/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3;1-5(2,3)4/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35);1H3,(H,2,3,4)/b11-7+;/t20-;/m1./s1
InChIKey
BJRYTAMUVASSBY-ZJULCNDBSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
156.3
TPSA
137.73

LogP / Solubility

WLOGP
3.82
MLOGP
3.41
XLogP3
3.82
Consensus LogP
3.68
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
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)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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