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CAS 212391-63-4 PD 166285 molecular structure lightbox
CAS RN: 212391-63-4

PD 166285

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS212391-63-4
  • Purity/Analytical Methods: >99.0%
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212391-63-4 / 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one;dihydrochloride

Standard CAS: 212391-63-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212391-63-4
Multi CAS
No
Molecular Formula
C26H29Cl4N5O2
Molecular Weight
585.300000
Exact Mass
585.104586
SMILES
CCN(CC)CCOC1=CC=C(C=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl.Cl.Cl
InChI
InChI=1S/C26H27Cl2N5O2.2ClH/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28;;/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31);2*1H
InChIKey
NADLBPWBFGTESN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
22
Fraction Csp3
0.27
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
157.74
TPSA
72.28

LogP / Solubility

WLOGP
6.61
MLOGP
5.86
XLogP3
6.61
Consensus LogP
6.36
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-9.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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