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CAS 1095382-05-0 CCT 137690 molecular structure lightbox
CAS RN: 1095382-05-0

CCT 137690

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  • Product code: starshine_CAS1095382-05-0
  • Purity/Analytical Methods: >99.0%
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1095382-05-0 / 3-[[4-[6-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole

CCT137690 | CCT-137690 | 3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl)-3h-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)-5-methylisoxazole

Standard CAS: 1095382-05-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1095382-05-0
Multi CAS
Yes
Molecular Formula
C26H31BrN8O
Molecular Weight
551.500000
Exact Mass
550.180420
SMILES
CC1=CC(=NO1)CN2CCN(CC2)C3=C4C(=NC=C3Br)N=C(N4)C5=CC=C(C=C5)N6CCN(CC6)C
InChI
InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
InChIKey
GFLQCBTXTRCREJ-UHFFFAOYSA-N
Synonyms
CCT137690 CCT-137690 3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl)-3h-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)-5-methylisoxazole 3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl)-3h-imidazo(4,5-b)pyridin-7-yl)piperazin-1-yl)methyl)-5-methylisoxazole RefChem:910828

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
20
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
145.46
TPSA
80.56

LogP / Solubility

WLOGP
3.76
MLOGP
3.35
XLogP3
3.3
Consensus LogP
3.47
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
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)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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