ID: ALA5094222

Max Phase: Preclinical

Molecular Formula: C28H29FN8O3

Molecular Weight: 544.59

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(NC6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1

Standard InChI:  InChI=1S/C28H29FN8O3/c1-36-10-9-19(35-36)18-12-37(27-23(18)26(30)31-14-32-27)28-24(29)25(38)21(40-28)13-39-17-7-5-15-6-8-22(34-20(15)11-17)33-16-3-2-4-16/h5-12,14,16,21,24-25,28,38H,2-4,13H2,1H3,(H,33,34)(H2,30,31,32)/t21-,24+,25-,28-/m1/s1

Standard InChI Key:  ZJUJBZOCFMIOOJ-UWQCJCJPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 544.59

Molecular Weight (Monoisotopic): 544.2347

AlogP: 3.60

#Rotatable Bonds: 7

Polar Surface Area: 138.16

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa: 7.19

CX LogP: 3.54

CX LogD: 3.49

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.57

References

1.  (2021)  Mettl3 modulators, 

Source

Source(1):

• Patent Bioactivity Data