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CAS 1062159-35-6 WAY-600 molecular structure lightbox
CAS RN: 1062159-35-6

WAY-600

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  • Product code: starshine_CAS1062159-35-6
  • Purity/Analytical Methods: >99.0%
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1062159-35-6 / 4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine

WAY-600 | 4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine | 4-(6-(1H-Indol-5-yl)-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)morpholine

Standard CAS: 1062159-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1062159-35-6
Multi CAS
No
Molecular Formula
C28H30N8O
Molecular Weight
494.600000
Exact Mass
494.254258
SMILES
C1CN(CCC1N2C3=C(C=N2)C(=NC(=N3)C4=CC5=C(C=C4)NC=C5)N6CCOCC6)CC7=CN=CC=C7
InChI
InChI=1S/C28H30N8O/c1-2-20(17-29-8-1)19-34-10-6-23(7-11-34)36-28-24(18-31-36)27(35-12-14-37-15-13-35)32-26(33-28)22-3-4-25-21(16-22)5-9-30-25/h1-5,8-9,16-18,23,30H,6-7,10-15,19H2
InChIKey
FPEIJQLXFHKLJV-UHFFFAOYSA-N
Synonyms
WAY-600 4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine 4-(6-(1H-Indol-5-yl)-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)morpholine C28H30N8O MFCD22419019

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
143.43
TPSA
87.99

LogP / Solubility

WLOGP
4.04
MLOGP
3.59
XLogP3
3
Consensus LogP
3.54
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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