ID: ALA3408917

Max Phase: Preclinical

Molecular Formula: C38H37N5O5

Molecular Weight: 643.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21

Standard InChI:  InChI=1S/C38H37N5O5/c1-24(2)20-32(40-38(47)48-23-30-28-16-8-6-14-26(28)27-15-7-9-17-29(27)30)36(45)42-41-35(44)22-43-34-19-11-10-18-31(34)39-33(37(43)46)21-25-12-4-3-5-13-25/h3-19,24,30,32H,20-23H2,1-2H3,(H,40,47)(H,41,44)(H,42,45)

Standard InChI Key:  DPEMEDBZIPYRRM-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: 643.74

Molecular Weight (Monoisotopic): 643.2795

AlogP: 5.09

#Rotatable Bonds: 10

Polar Surface Area: 131.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.16

CX Basic pKa: 0.76

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -0.89

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