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CAS 1621994-95-3 (S)-3-[1-(4-Methoxybenzenesulfonyl)-(4S,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]-1,1′-binaphthalene-2,2′-diyl Hydrogen Phosphate molecular structure lightbox
CAS RN: 1621994-95-3

(S)-3-[1-(4-Methoxybenzenesulfonyl)-(4S,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]-1,1′-binaphthalene-2,2′-diyl Hydrogen Phosphate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 5mg Out of stock 8-10 business days Inquiry
  • Product code: ICTM2765
  • Purity/Analytical Methods: >96.0%(HPLC)
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1621994-95-3 / 13-hydroxy-10-[(4S,5S)-1-(4-methoxyphenyl)sulfonyl-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

Standard CAS: 1621994-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1621994-95-3
Multi CAS
No
Molecular Formula
C42H31N2O7PS
Molecular Weight
738.700000
Exact Mass
738.158960
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@@H](N=C2C3=CC4=CC=CC=C4C5=C3OP(=O)(OC6=C5C7=CC=CC=C7C=C6)O)C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C42H31N2O7PS/c1-49-31-21-23-32(24-22-31)53(47,48)44-40(29-15-6-3-7-16-29)39(28-13-4-2-5-14-28)43-42(44)35-26-30-17-9-11-19-34(30)38-37-33-18-10-8-12-27(33)20-25-36(37)50-52(45,46)51-41(35)38/h2-26,39-40H,1H3,(H,45,46)/t39-,40-/m0/s1
InChIKey
IOZGNSVHJJRNOD-ZAQUEYBZSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
38
Fraction Csp3
0.07
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
204.89
TPSA
114.73

LogP / Solubility

WLOGP
9.47
MLOGP
8.4
XLogP3
8.3
Consensus LogP
8.72
Log S (ESOL)
-10.52
Class (ESOL)
Insoluble
Log S (Ali)
-12.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.05
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)
-0.5

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
8.5

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