ID: ALA5192303

Max Phase: Preclinical

Molecular Formula: C22H25FN6O3

Molecular Weight: 440.48

Representations

Canonical SMILES:  O=c1[nH]c(N[C@H]2CC[C@@H](Oc3cc(N4CCOCC4)cc4nccnc34)CC2)ncc1F

Standard InChI:  InChI=1S/C22H25FN6O3/c23-17-13-26-22(28-21(17)30)27-14-1-3-16(4-2-14)32-19-12-15(29-7-9-31-10-8-29)11-18-20(19)25-6-5-24-18/h5-6,11-14,16H,1-4,7-10H2,(H2,26,27,28,30)/t14-,16+

Standard InChI Key:  UJKUUWPBNODQBF-FZNQNYSPSA-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: 440.48

Molecular Weight (Monoisotopic): 440.1972

AlogP: 2.49

#Rotatable Bonds: 5

Polar Surface Area: 105.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.80

CX Basic pKa: 3.85

CX LogP: 1.65

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.03

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