(+/-)-6-Benzyl-3-(2-(3-fluoropyridin-2-yl)-3,4-dihydro-2H-chromen-7-yl)-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione

ID: ALA4060106

Chembl Id: CHEMBL4060106

PubChem CID: 137634717

Max Phase: Preclinical

Molecular Formula: C28H23FN4O3

Molecular Weight: 482.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1ccc2c(c1)OC(c1ncccc1F)CC2

Standard InChI:  InChI=1S/C28H23FN4O3/c29-22-7-4-12-30-27(22)24-11-9-19-8-10-21(13-25(19)36-24)33-17-20-16-32(15-18-5-2-1-3-6-18)26(34)14-23(20)31-28(33)35/h1-8,10,12-14,16,24H,9,11,15,17H2,(H,31,35)

Standard InChI Key:  SAEQNJAJAVMGRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4060106

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 482.52

Molecular Weight (Monoisotopic): 482.1754

AlogP: 5.05

#Rotatable Bonds: 4

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.96

CX Basic pKa: 1.29

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.73

References

1. Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T..  (2017)  Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.,  60  (13): [PMID:28586220] [10.1021/acs.jmedchem.7b00461]

Source

Source(1):

• Scientific Literature