N-(3-chlorophenyl)-2-{[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl]amino}acetamide

ID: ALA5201160

Chembl Id: CHEMBL5201160

PubChem CID: 164519567

Max Phase: Preclinical

Molecular Formula: C22H26ClN7O3

Molecular Weight: 471.95

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc(NCC(=O)Nc3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)CC1

Standard InChI:  InChI=1S/C22H26ClN7O3/c1-27-7-9-30(10-8-27)17-12-16(19-20(26-17)28(2)22(33)29(3)21(19)32)24-13-18(31)25-15-6-4-5-14(23)11-15/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,26)(H,25,31)

Standard InChI Key:  DXKJOSHRPVETSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201160

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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: 471.95

Molecular Weight (Monoisotopic): 471.1786

AlogP: 1.09

#Rotatable Bonds: 5

Polar Surface Area: 104.50

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.19

CX Basic pKa: 7.36

CX LogP: 2.40

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.90

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