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CAS 206275-15-2 CB 30865 molecular structure lightbox
CAS RN: 206275-15-2

CB 30865

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250528 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS206275-15-2
  • Purity/Analytical Methods: >99.0%
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206275-15-2 / 4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

Standard CAS: 206275-15-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206275-15-2
Multi CAS
No
Molecular Formula
C26H22BrN5O2
Molecular Weight
516.400000
Exact Mass
515.095690
SMILES
CC1=NC2=C(C=C(C(=C2)Br)CN(CC#C)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C(=O)N1
InChI
InChI=1S/C26H22BrN5O2/c1-3-11-32(16-20-12-22-24(13-23(20)27)30-17(2)31-26(22)34)21-8-6-19(7-9-21)25(33)29-15-18-5-4-10-28-14-18/h1,4-10,12-14H,11,15-16H2,2H3,(H,29,33)(H,30,31,34)
InChIKey
SHNBLWMBWXIKMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
136.53
TPSA
90.98

LogP / Solubility

WLOGP
3.96
MLOGP
3.52
XLogP3
2.8
Consensus LogP
3.43
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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