6-benzyl-5-hydroxy-1,3-bis(4-(trifluoromethoxy)phenyl)pyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione

ID: ALA5206500

Chembl Id: CHEMBL5206500

PubChem CID: 168295389

Max Phase: Preclinical

Molecular Formula: C28H17F6N3O6

Molecular Weight: 605.45

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2c(c(O)c1Cc1ccccc1)c(=O)n(-c1ccc(OC(F)(F)F)cc1)c(=O)n2-c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C28H17F6N3O6/c29-27(30,31)42-18-10-6-16(7-11-18)36-23-21(22(38)20(24(39)35-23)14-15-4-2-1-3-5-15)25(40)37(26(36)41)17-8-12-19(13-9-17)43-28(32,33)34/h1-13H,14H2,(H2,35,38,39)

Standard InChI Key:  VCKGPVOVMCWSGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206500

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 605.45

Molecular Weight (Monoisotopic): 605.1022

AlogP: 4.92

#Rotatable Bonds: 6

Polar Surface Area: 115.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.26

CX Basic pKa:

CX LogP: 6.85

CX LogD: 6.46

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -0.49

References

1. Xie Q, Shen Y, Meng Y, Liang J, Xu J, Liang S, Liu X, Wang Y, Hu C..  (2022)  Pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione derivatives as RAF-MEK-ERK pathway signaling pathway blockers: Synthesis, cytotoxic activity, mechanistic investigation and structure-activity relationships.,  240  [PMID:35797896] [10.1016/j.ejmech.2022.114579]

Source

Source(1):

• Scientific Literature