5-(((2-aminoethyl)(methyl)amino)methyl)-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4(3H)-one

ID: ALA4760001

Chembl Id: CHEMBL4760001

PubChem CID: 124167759

Max Phase: Preclinical

Molecular Formula: C25H27N5O2

Molecular Weight: 429.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)CCN)c1

Standard InChI:  InChI=1S/C25H27N5O2/c1-16-9-17(2)11-18(10-16)21-13-27-24-23(22(21)14-29(3)8-7-26)25(32)30(15-28-24)19-5-4-6-20(31)12-19/h4-6,9-13,15,31H,7-8,14,26H2,1-3H3

Standard InChI Key:  UHWCCSHGUZLTTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760001

   ---

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: 429.52

Molecular Weight (Monoisotopic): 429.2165

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 97.27

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.92

CX Basic pKa: 9.57

CX LogP: 2.81

CX LogD: 1.62

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -0.72

References

1. Zhao J,Chen Z,Kusnetzow AK,Nguyen J,Rico-Bautista E,Tan H,Betz SF,Struthers RS,Zhu Y.  (2020)  Discovery of substituted 3H-pyrido[2,3-d]pyrimidin-4-ones as potent, biased, and orally bioavailable sst2 agonist.,  30  (21.0): [PMID:32805408] [10.1016/j.bmcl.2020.127496]

2. Zhao J, Wang S, Markison S, Kim SH, Han S, Chen M, Kusnetzow AK, Rico-Bautista E, Johns M, Luo R, Struthers RS, Madan A, Zhu Y, Betz SF..  (2023)  Discovery of Paltusotine (CRN00808), a Potent, Selective, and Orally Bioavailable Non-peptide SST2 Agonist.,  14  (1.0): [PMID:36655128] [10.1021/acsmedchemlett.2c00431]

Source

Source(1):

• Scientific Literature