ID: ALA2420378

Max Phase: Preclinical

Molecular Formula: C29H34N4O4

Molecular Weight: 502.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C29H34N4O4/c1-19(2)26(29(36)37-18-21-11-7-4-8-12-21)33-27(34)22-14-16-23(30)25(17-22)32-28(35)24(31)15-13-20-9-5-3-6-10-20/h3-12,14,16-17,19,24,26H,13,15,18,30-31H2,1-2H3,(H,32,35)(H,33,34)/t24-,26-/m0/s1

Standard InChI Key:  UKJHTSLJHWRDGS-AHWVRZQESA-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: 502.62

Molecular Weight (Monoisotopic): 502.2580

AlogP: 3.67

#Rotatable Bonds: 11

Polar Surface Area: 136.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.87

CX Basic pKa: 8.27

CX LogP: 4.01

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.50

References

1. Papakyriakou A, Zervoudi E, Theodorakis EA, Saveanu L, Stratikos E, Vourloumis D..  (2013)  Novel selective inhibitors of aminopeptidases that generate antigenic peptides.,  23  (17): [PMID:23916253] [10.1016/j.bmcl.2013.07.024]

Source

Source(1):

• Scientific Literature