ID: ALA5191923

Max Phase: Preclinical

Molecular Formula: C26H29FN6O3

Molecular Weight: 492.56

Representations

Canonical SMILES:  COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)C5)cc4)cc3c21

Standard InChI:  InChI=1S/C26H29FN6O3/c1-31-23-14-29-22-8-5-18(13-21(22)24(23)33(26(31)35)11-12-36-2)17-3-6-20(7-4-17)30-25(34)28-9-10-32-15-19(27)16-32/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H2,28,30,34)

Standard InChI Key:  NHAYGJSVNRVADE-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: 492.56

Molecular Weight (Monoisotopic): 492.2285

AlogP: 2.98

#Rotatable Bonds: 8

Polar Surface Area: 93.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa: 4.63

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.57

References

1. Dimitrov T, Anli C, Moschopoulou AA, Kronenberger T, Kudolo M, Geibel C, Schwalm MP, Knapp S, Zender L, Forster M, Laufer S..  (2022)  Development of novel urea-based ATM kinase inhibitors with subnanomolar cellular potency and high kinome selectivity.,  235  [PMID:35325634] [10.1016/j.ejmech.2022.114234]

Source

Source(1):

• Scientific Literature