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CAS 1177827-73-4 AP-III-a4 molecular structure lightbox
CAS RN: 1177827-73-4

AP-III-a4

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11 package records11 with current stock4 grade groups
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Batchno.20260621 100mg In stock Shanghai Inquiry
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Batchno.20260503 1mg / 5mg / 10mg / 100mg Confirm by inquiry Shanghai, Guangdong, Hebei Inquiry
  • Product code: SSC-017629
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1177827-73-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

1177827-73-4 / N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

AP-III-a4 | ENOblock | N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

Standard CAS: 1177827-73-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1177827-73-4
Multi CAS
Yes
Molecular Formula
C31H43FN8O3
Molecular Weight
594.700000
Exact Mass
594.344215
SMILES
C1CCC(CC1)CNC2=NC(=NC(=N2)NCC3=CC=C(C=C3)F)NC4=CC=C(C=C4)CC(=O)NCCOCCOCCN
InChI
InChI=1S/C31H43FN8O3/c32-26-10-6-25(7-11-26)22-36-30-38-29(35-21-24-4-2-1-3-5-24)39-31(40-30)37-27-12-8-23(9-13-27)20-28(41)34-15-17-43-19-18-42-16-14-33/h6-13,24H,1-5,14-22,33H2,(H,34,41)(H3,35,36,37,38,39,40)
InChIKey
MOVYITHKOHMLHC-UHFFFAOYSA-N
Synonyms
AP-III-a4 ENOblock N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide CHEMBL3335790 C31H43FN8O3

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
18
Fraction Csp3
0.48
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
5
Molar refractivity
165.75
TPSA
148.34

LogP / Solubility

WLOGP
4.01
MLOGP
3.58
XLogP3
4.4
Consensus LogP
4
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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