[email protected]
CAS 2180923-05-9 Bcl-2/Bcl-xl inhibitor 1 molecular structure lightbox
CAS RN: 2180923-05-9

Bcl-2/Bcl-xl inhibitor 1

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251202 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2180923-05-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2180923-05-9 / 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Standard CAS: 2180923-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2180923-05-9
Multi CAS
No
Molecular Formula
C45H48ClN7O8S
Molecular Weight
882.400000
Exact Mass
881.297360
SMILES
C1CC2(C1)CCC(=C(C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC(=C(C=C5)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)NC[C@H]7COCCO7)[N+](=O)[O-])OC8=CN=C9C(=C8)C=CN9
InChI
InChI=1S/C45H48ClN7O8S/c46-33-4-2-30(3-5-33)39-25-45(12-1-13-45)14-10-32(39)28-51-16-18-52(19-17-51)34-6-8-38(42(23-34)61-35-22-31-11-15-47-43(31)49-26-35)44(54)50-62(57,58)37-7-9-40(41(24-37)53(55)56)48-27-36-29-59-20-21-60-36/h2-9,11,15,22-24,26,36,48H,1,10,12-14,16-21,25,27-29H2,(H,47,49)(H,50,54)/t36-/m0/s1
InChIKey
FNBXDBIYRAPDPI-BHVANESWSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
27
Fraction Csp3
0.38
Rotatable bonds
13
H-bond acceptors
12
H-bond donors
3
Molar refractivity
236.57
TPSA
181.26

LogP / Solubility

WLOGP
7.79
MLOGP
6.94
XLogP3
7.5
Consensus LogP
7.41
Log S (ESOL)
-9.68
Class (ESOL)
Insoluble
Log S (Ali)
-12.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57

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

Customers Also Viewed

Get In Touch

Contact Us