5-benzyl-6-(3-fluorophenyl)-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

ID: ALA4514737

PubChem CID: 118875519

Max Phase: Preclinical

Molecular Formula: C24H22FN3O3

Molecular Weight: 419.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(F)c3)cnc21

Standard InChI:  InChI=1S/C24H22FN3O3/c1-27-22-21(23(30)28(24(27)31)11-6-12-29)19(13-16-7-3-2-4-8-16)20(15-26-22)17-9-5-10-18(25)14-17/h2-5,7-10,14-15,29H,6,11-13H2,1H3

Standard InChI Key:  AOEGPLZHTLPXRP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.6899   -5.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4859   -4.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8933   -5.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7098   -5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1186   -4.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8858   -3.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1084   -2.9634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4514737

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 419.46

Molecular Weight (Monoisotopic): 419.1645

AlogP: 2.87

#Rotatable Bonds: 6

Polar Surface Area: 77.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.26

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -0.98

References

1. Sharma S, Hopkins CR..  (2019)  Review of Transient Receptor Potential Canonical (TRPC5) Channel Modulators and Diseases.,  62  (17): [PMID:30943030] [10.1021/acs.jmedchem.8b01954]

Source

Source(1):

• Scientific Literature