[email protected]
CAS 1216941-48-8 ABT450 molecular structure lightbox
CAS RN: 1216941-48-8

ABT450

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251206 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1216941-48-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1216941-48-8 / (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

Standard CAS: 1216941-48-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1216941-48-8
Multi CAS
No
Molecular Formula
C40H43N7O7S
Molecular Weight
765.900000
Exact Mass
765.294468
SMILES
CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8
InChI
InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1
InChIKey
UAUIUKWPKRJZJV-QPLHLKROSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
20
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
3
Molar refractivity
203.1
TPSA
189.65

LogP / Solubility

WLOGP
3.64
MLOGP
3.27
XLogP3
4.7
Consensus LogP
3.87
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-8.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
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)
-4.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us