ID: ALA5280159

Max Phase: Preclinical

Molecular Formula: C26H23Cl2N7O

Molecular Weight: 520.42

Representations

Canonical SMILES:  C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2C#N)C[C@H](C)N1

Standard InChI:  InChI=1S/C26H23Cl2N7O/c1-15-12-34(13-16(2)32-15)23-7-6-18(8-17(23)10-29)33-24-9-22-19(11-30-24)26(36)35(14-31-22)25-20(27)4-3-5-21(25)28/h3-9,11,14-16,32H,12-13H2,1-2H3,(H,30,33)/t15-,16+

Standard InChI Key:  HIFIDMHVYAQWJU-IYBDPMFKSA-N

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

Properties

Molecular Weight: 520.42

Molecular Weight (Monoisotopic): 519.1341

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 98.87

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 4.89

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.16

References

1. Ye Q, Ma J, Wang P, Wang C, Sun M, Zhou Y, Li J, Liu T..  (2023)  Discovery of pyrido[4,3-d]pyrimidinone derivatives as novel Wee1 inhibitors.,  87  [PMID:37167712] [10.1016/j.bmc.2023.117312]

Source

Source(1):

• Scientific Literature