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CAS 1702364-87-1 WYE-687 dihydrochloride molecular structure lightbox
CAS RN: 1702364-87-1

WYE-687 dihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250318 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1702364-87-1
  • Purity/Analytical Methods: >99.0%
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1702364-87-1 / methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate;dihydrochloride

Standard CAS: 1702364-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1702364-87-1
Multi CAS
No
Molecular Formula
C28H34Cl2N8O3
Molecular Weight
601.500000
Exact Mass
600.213092
SMILES
COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)CC5=CN=CC=C5)C(=N2)N6CCOCC6.Cl.Cl
InChI
InChI=1S/C28H32N8O3.2ClH/c1-38-28(37)31-22-6-4-21(5-7-22)25-32-26(35-13-15-39-16-14-35)24-18-30-36(27(24)33-25)23-8-11-34(12-9-23)19-20-3-2-10-29-17-20;;/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H,31,37);2*1H
InChIKey
ZQJPHAXLAKKXIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
21
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
1
Molar refractivity
162.1
TPSA
110.53

LogP / Solubility

WLOGP
4.58
MLOGP
4.08
XLogP3
4.58
Consensus LogP
4.41
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
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)
-3.13

Drug-likeness / Medicinal Chemistry

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

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