ID: ALA5282544

Max Phase: Preclinical

Molecular Formula: C23H16ClN7O3

Molecular Weight: 473.88

Representations

Canonical SMILES:  O=[N+]([O-])c1ccccc1-n1cc(COc2cccc3cnc(Nc4cccc(Cl)c4)nc23)nn1

Standard InChI:  InChI=1S/C23H16ClN7O3/c24-16-6-4-7-17(11-16)26-23-25-12-15-5-3-10-21(22(15)27-23)34-14-18-13-30(29-28-18)19-8-1-2-9-20(19)31(32)33/h1-13H,14H2,(H,25,26,27)

Standard InChI Key:  XYFHSCKRPLMJIO-UHFFFAOYSA-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: 473.88

Molecular Weight (Monoisotopic): 473.1003

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 120.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.58

CX Basic pKa: 1.37

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.97

References

1. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

Source

Source(1):

• Scientific Literature