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CAS 1222490-34-7 SGD 1882 molecular structure lightbox
CAS RN: 1222490-34-7

SGD 1882

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260427 1mg Out of stock Inquiry
  • Product code: SSC-025230
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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: 0.005g
  • 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 1222490-34-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.005g ≥95% 0 Out of Stock Beijing Inquiry

1222490-34-7 / (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Standard CAS: 1222490-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1222490-34-7
Multi CAS
No
Molecular Formula
C42H39N5O7
Molecular Weight
725.800000
Exact Mass
725.284949
SMILES
COC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)N)OC
InChI
InChI=1S/C42H39N5O7/c1-50-32-11-7-26(8-12-32)28-16-31-22-45-36-20-40(38(52-3)18-34(36)42(49)47(31)24-28)54-14-4-13-53-39-19-35-33(17-37(39)51-2)41(48)46-23-27(15-30(46)21-44-35)25-5-9-29(43)10-6-25/h5-12,17-24,30-31H,4,13-16,43H2,1-3H3/t30-,31-/m0/s1
InChIKey
OMRPLUKQNWNZAV-CONSDPRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
1
Molar refractivity
206.85
TPSA
137.51

LogP / Solubility

WLOGP
7.09
MLOGP
6.3
XLogP3
3.9
Consensus LogP
5.76
Log S (ESOL)
-8.41
Class (ESOL)
Insoluble
Log S (Ali)
-10.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.58
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)
-2.12

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
7.5

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