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CAS 1508256-20-9 EGF816 (S-enantiomer) molecular structure lightbox
CAS RN: 1508256-20-9

EGF816 (S-enantiomer)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1508256-20-9
  • Purity/Analytical Methods: >99.0%
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1508256-20-9 / N-[7-chloro-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

Standard CAS: 1508256-20-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1508256-20-9
Multi CAS
No
Molecular Formula
C26H31ClN6O2
Molecular Weight
495.000000
Exact Mass
494.219702
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
InChI
InChI=1S/C26H31ClN6O2/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/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m0/s1
InChIKey
IOMMMLWIABWRKL-OEMHODTASA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
138.83
TPSA
83.36

LogP / Solubility

WLOGP
4.32
MLOGP
3.83
XLogP3
3.2
Consensus LogP
3.78
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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