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CAS 110101-66-1 Tirilazadmesylate molecular structure lightbox
CAS RN: 110101-66-1

Tirilazadmesylate

  • Product code: SSC-011336
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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: 0.25g
  • 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 110101-66-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

110101-66-1 / (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Tirilazad | Tirilazadum | U 74006

Standard CAS: 110101-66-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110101-66-1
Multi CAS
Yes
Molecular Formula
C38H52N6O2
Molecular Weight
624.900000
Exact Mass
624.415175
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@H]1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C
InChI
InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1
InChIKey
RBKASMJPSJDQKY-RBFSKHHSSA-N
Synonyms
Tirilazad Tirilazadum U 74006 YD064E883I U-74006

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
183.21
TPSA
72.88

LogP / Solubility

WLOGP
5.46
MLOGP
4.85
XLogP3
5.9
Consensus LogP
5.4
Log S (ESOL)
-6.85
Class (ESOL)
Insoluble
Log S (Ali)
-8.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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