ID: ALA5199854

Max Phase: Preclinical

Molecular Formula: C22H25FN8O2

Molecular Weight: 452.49

Representations

Canonical SMILES:  C[C@@H]1COCCN1c1cc(-c2ccnn2C)nc(-n2c(NCCO)nc3ccc(F)cc32)n1

Standard InChI:  InChI=1S/C22H25FN8O2/c1-14-13-33-10-8-30(14)20-12-17(18-5-6-25-29(18)2)27-22(28-20)31-19-11-15(23)3-4-16(19)26-21(31)24-7-9-32/h3-6,11-12,14,32H,7-10,13H2,1-2H3,(H,24,26)/t14-/m1/s1

Standard InChI Key:  VAEPLANRVIWDOY-CQSZACIVSA-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: 452.49

Molecular Weight (Monoisotopic): 452.2085

AlogP: 1.98

#Rotatable Bonds: 6

Polar Surface Area: 106.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.63

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.61

References

1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z..  (2022)  Recent advances in DDR (DNA damage response) inhibitors for cancer therapy.,  230  [PMID:35051747] [10.1016/j.ejmech.2022.114109]

Source

Source(1):

• Scientific Literature