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CAS 1357647-78-9 BRD-K98645985 molecular structure lightbox
CAS RN: 1357647-78-9

BRD-K98645985

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260106 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1357647-78-9
  • Purity/Analytical Methods: >99.0%
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1357647-78-9 / 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea

Standard CAS: 1357647-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1357647-78-9
Multi CAS
No
Molecular Formula
C33H43N5O4
Molecular Weight
573.700000
Exact Mass
573.331505
SMILES
C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4
InChI
InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31-/m0/s1
InChIKey
DZGZFXRKNSZUSK-MKGJDZFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
165.69
TPSA
96.03

LogP / Solubility

WLOGP
5.28
MLOGP
4.7
XLogP3
4.2
Consensus LogP
4.73
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
7.5

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