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CAS 189349-50-6 L-765,314 molecular structure lightbox
CAS RN: 189349-50-6

L-765,314

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250518 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS189349-50-6
  • Purity/Analytical Methods: >99.0%
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189349-50-6 / benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate

Standard CAS: 189349-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189349-50-6
Multi CAS
No
Molecular Formula
C27H34N6O5
Molecular Weight
522.600000
Exact Mass
522.259068
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC
InChI
InChI=1S/C27H34N6O5/c1-27(2,3)31-24(34)20-15-32(11-12-33(20)26(35)38-16-17-9-7-6-8-10-17)25-29-19-14-22(37-5)21(36-4)13-18(19)23(28)30-25/h6-10,13-14,20H,11-12,15-16H2,1-5H3,(H,31,34)(H2,28,29,30)/t20-/m0/s1
InChIKey
CGWOIDCAGBKOQL-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
2
Molar refractivity
144.28
TPSA
132.14

LogP / Solubility

WLOGP
2.97
MLOGP
2.65
XLogP3
3.1
Consensus LogP
2.91
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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