ID: ALA3408919

Max Phase: Preclinical

Molecular Formula: C45H43N5O6

Molecular Weight: 749.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)Oc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NNC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C45H43N5O6/c1-45(2,3)56-31-23-21-30(22-24-31)25-38(47-44(54)55-28-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36)42(52)49-48-41(51)27-50-40-20-12-11-19-37(40)46-39(43(50)53)26-29-13-5-4-6-14-29/h4-24,36,38H,25-28H2,1-3H3,(H,47,54)(H,48,51)(H,49,52)

Standard InChI Key:  QPWZFCKWJNLMKC-UHFFFAOYSA-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: 749.87

Molecular Weight (Monoisotopic): 749.3213

AlogP: 6.46

#Rotatable Bonds: 11

Polar Surface Area: 140.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.97

CX Basic pKa: 0.76

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: -0.86

References

1. Khattab SN, Abdel Moneim SA, Bekhit AA, El Massry AM, Hassan SY, El-Faham A, Ali Ahmed HE, Amer A..  (2015)  Exploring new selective 3-benzylquinoxaline-based MAO-A inhibitors: design, synthesis, biological evaluation and docking studies.,  93  [PMID:25707011] [10.1016/j.ejmech.2015.02.020]

Source

Source(1):

• Scientific Literature