ID: ALA403233

Max Phase: Preclinical

Molecular Formula: C36H44N4O

Molecular Weight: 548.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12

Standard InChI:  InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1

Standard InChI Key:  FUCSLKWLLSEMDQ-MKYGIPPKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 548.78

Molecular Weight (Monoisotopic): 548.3515

AlogP: 6.86

#Rotatable Bonds: 1

Polar Surface Area: 55.39

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.06

CX Basic pKa: 11.01

CX LogP: 5.80

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: 2.07

References

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Source

Source(1):

• Scientific Literature