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CAS 1080644-24-1 2-(2-(2-fluorophenyl)-5-hydroxy-8-methyl-7-oxo-7,8-dihydropy molecular structure lightbox
CAS RN: 1080644-24-1

2-(2-(2-fluorophenyl)-5-hydroxy-8-methyl-7-oxo-7,8-dihydropy

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Batchno.20250301 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1080644-24-1
  • Purity/Analytical Methods: >99.0%
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1080644-24-1 / 2-[[2-(2-fluorophenyl)-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid

2-(2-(2-Fluorophenyl)-5-hydroxy-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamido)acetic acid | 2-[[2-(2-fluorophenyl)-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid | CHEMBL3115302

Standard CAS: 1080644-24-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1080644-24-1
Multi CAS
Yes
Molecular Formula
C17H13FN4O5
Molecular Weight
372.310000
Exact Mass
372.086998
SMILES
CN1C2=NC(=NC=C2C(=C(C1=O)C(=O)NCC(=O)O)O)C3=CC=CC=C3F
InChI
InChI=1S/C17H13FN4O5/c1-22-15-9(6-19-14(21-15)8-4-2-3-5-10(8)18)13(25)12(17(22)27)16(26)20-7-11(23)24/h2-6,25H,7H2,1H3,(H,20,26)(H,23,24)
InChIKey
AWDNMFGPRPQSTI-UHFFFAOYSA-N
Synonyms
2-(2-(2-Fluorophenyl)-5-hydroxy-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamido)acetic acid 2-[[2-(2-fluorophenyl)-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid CHEMBL3115302 2-(2-(2-Fluorophenyl)-5-hydroxy-8-methyl-7-oxo-7,8-dihydropyrido-[2,3-d]pyrimidine-6-carboxamido)acetic acid SCHEMBL336916

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
91.81
TPSA
134.41

LogP / Solubility

WLOGP
0.65
MLOGP
0.6
XLogP3
1.4
Consensus LogP
0.88
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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