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CAS 1604811-59-7 4-amino-N-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide molecular structure lightbox
CAS RN: 1604811-59-7

4-amino-N-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide

  • Product code: SSC-068425
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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: 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 1604811-59-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1604811-59-7 / 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]benzamide

Standard CAS: 1604811-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1604811-59-7
Multi CAS
No
Molecular Formula
C31H23ClN6O3S
Molecular Weight
595.100000
Exact Mass
594.124088
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC=CC=C32)C4=NC(=NC=C4Cl)NC5=CC(=CC=C5)NC(=O)C6=CC=C(C=C6)N
InChI
InChI=1S/C31H23ClN6O3S/c32-27-18-34-31(36-23-8-6-7-22(17-23)35-30(39)20-13-15-21(33)16-14-20)37-29(27)26-19-38(28-12-5-4-11-25(26)28)42(40,41)24-9-2-1-3-10-24/h1-19H,33H2,(H,35,39)(H,34,36,37)
InChIKey
HBDJGWPYQHOZBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
33
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
165.53
TPSA
132

LogP / Solubility

WLOGP
6.57
MLOGP
5.83
XLogP3
5.8
Consensus LogP
6.07
Log S (ESOL)
-7.79
Class (ESOL)
Insoluble
Log S (Ali)
-9.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.82
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)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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