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CAS 666257-76-7 3-DEAZA-DA CEP molecular structure lightbox
CAS RN: 666257-76-7

3-DEAZA-DA CEP

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Batchno.20251031 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS666257-76-7
  • Purity/Analytical Methods: >99.0%
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666257-76-7 / N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide

Standard CAS: 666257-76-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
666257-76-7
Multi CAS
Yes
Molecular Formula
C48H53N6O7P
Molecular Weight
856.900000
Exact Mass
856.371335
InChI
InChI=1S/C48H53N6O7P/c1-33(2)54(34(3)4)62(59-29-13-27-49)61-42-30-44(53-32-51-45-41(53)26-28-50-46(45)52-47(55)35-14-9-7-10-15-35)60-43(42)31-58-48(36-16-11-8-12-17-36,37-18-22-39(56-5)23-19-37)38-20-24-40(57-6)25-21-38/h7-12,14-26,28,32-34,42-44H,13,29-31H2,1-6H3,(H,50,52,55)/t42-,43+,44+,62?/m0/s1
InChIKey
KANZRWOEDDAVIO-IHHNYUCOSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
33
Fraction Csp3
0.33
Rotatable bonds
19
H-bond acceptors
12
H-bond donors
1
Molar refractivity
238.8
TPSA
142.22

LogP / Solubility

WLOGP
9.66
MLOGP
8.58
XLogP3
7.5
Consensus LogP
8.58
Log S (ESOL)
-10.38
Class (ESOL)
Insoluble
Log S (Ali)
-13.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.53
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)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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