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CAS 185039-99-0 PD173955 molecular structure lightbox
CAS RN: 185039-99-0

PD173955

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Batchno.20250109 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS185039-99-0
  • Purity/Analytical Methods: >99.0%
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185039-99-0 / 3-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzoic acid

Standard CAS: 185039-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185039-99-0
Multi CAS
No
Molecular Formula
C21H14Cl2N4O3
Molecular Weight
441.300000
Exact Mass
440.044296
SMILES
CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC=CC(=C4)C(=O)O
InChI
InChI=1S/C21H14Cl2N4O3/c1-27-18-12(9-14(19(27)28)17-15(22)6-3-7-16(17)23)10-24-21(26-18)25-13-5-2-4-11(8-13)20(29)30/h2-10H,1H3,(H,29,30)(H,24,25,26)
InChIKey
RBURTLAMOSHNGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
116.92
TPSA
97.11

LogP / Solubility

WLOGP
4.74
MLOGP
4.2
XLogP3
4.4
Consensus LogP
4.45
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
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)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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