ID: ALA5094227

Max Phase: Preclinical

Molecular Formula: C28H34N6O2

Molecular Weight: 486.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1

Standard InChI:  InChI=1S/C28H34N6O2/c1-30-23-11-10-18-8-6-16(12-21(18)33-23)7-9-19-13-22(26(36)25(19)35)34-14-20(17-4-2-3-5-17)24-27(29)31-15-32-28(24)34/h6,8,10-12,14-15,17,19,22,25-26,35-36H,2-5,7,9,13H2,1H3,(H,30,33)(H2,29,31,32)/t19-,22+,25+,26-/m0/s1

Standard InChI Key:  YEIAAXUQNYQPKB-VCSRXXJTSA-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: 486.62

Molecular Weight (Monoisotopic): 486.2743

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 122.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.36

CX Basic pKa: 6.48

CX LogP: 3.99

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: 0.11

References

1.  (2021)  Mettl3 modulators, 

Source

Source(1):

• Patent Bioactivity Data