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CAS 144994-95-6 7-DEAZA-A CEP molecular structure lightbox
CAS RN: 144994-95-6

7-DEAZA-A CEP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS144994-95-6
  • Purity/Analytical Methods: >99.0%
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144994-95-6 / N-[7-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

Standard CAS: 144994-95-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144994-95-6
Multi CAS
No
Molecular Formula
C54H67N6O8PSi
Molecular Weight
987.200000
Exact Mass
986.452727
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)N2C=CC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI
InChI=1S/C54H67N6O8PSi/c1-37(2)60(38(3)4)69(65-34-18-32-55)67-47-46(35-64-54(40-21-16-13-17-22-40,41-23-27-43(62-8)28-24-41)42-25-29-44(63-9)30-26-42)66-52(48(47)68-70(10,11)53(5,6)7)59-33-31-45-49(56-36-57-50(45)59)58-51(61)39-19-14-12-15-20-39/h12-17,19-31,33,36-38,46-48,52H,18,34-35H2,1-11H3,(H,56,57,58,61)/t46-,47-,48-,52-,69?/m1/s1
InChIKey
MUWOVNLLXDFHQS-QUWBCMLWSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
33
Fraction Csp3
0.41
Rotatable bonds
21
H-bond acceptors
13
H-bond donors
1
Molar refractivity
276.25
TPSA
151.45

LogP / Solubility

WLOGP
11.66
MLOGP
10.35
XLogP3
11.66
Consensus LogP
11.22
Log S (ESOL)
-12.27
Class (ESOL)
Insoluble
Log S (Ali)
-16.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.27
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)
-0.46

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
8.5

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