(R)-6-(1-acetylpiperidin-4-yl)-4-((1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one

ID: ALA5274267

Chembl Id: CHEMBL5274267

Max Phase: Preclinical

Molecular Formula: C25H29F3N6O2

Molecular Weight: 502.54

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1

Standard InChI:  InChI=1S/C25H29F3N6O2/c1-13(17-9-18(25(26,27)28)11-19(29)10-17)30-22-21-12-20(16-5-7-34(8-6-16)15(3)35)24(36)33(4)23(21)32-14(2)31-22/h9-13,16H,5-8,29H2,1-4H3,(H,30,31,32)/t13-/m1/s1

Standard InChI Key:  CANNEHAOSZSHJR-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5274267

   ---

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: 502.54

Molecular Weight (Monoisotopic): 502.2304

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 106.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.09

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.22

References

1. Liu M, Zhou G, Su W, Gu Y, Gao M, Wang K, Huo R, Li Y, Zhou Z, Chen K, Zheng M, Zhang S, Xu T..  (2023)  Design, Synthesis, and Bioevaluation of Pyrido[2,3-d]pyrimidin-7-ones as Potent SOS1 Inhibitors.,  14  (2.0): [PMID:36793426] [10.1021/acsmedchemlett.2c00490]

Source

Source(1):

• Scientific Literature