ID: ALA2420383

Max Phase: Preclinical

Molecular Formula: C24H33N7O4

Molecular Weight: 483.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H33N7O4/c1-35-23(34)19(8-5-13-29-24(27)28)30-21(32)16-10-12-17(25)20(14-16)31-22(33)18(26)11-9-15-6-3-2-4-7-15/h2-4,6-7,10,12,14,18-19H,5,8-9,11,13,25-26H2,1H3,(H,30,32)(H,31,33)(H4,27,28,29)/t18-,19-/m0/s1

Standard InChI Key:  YRFGDUGPCWFJRP-OALUTQOASA-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: 483.57

Molecular Weight (Monoisotopic): 483.2594

AlogP: 0.70

#Rotatable Bonds: 12

Polar Surface Area: 198.44

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.87

CX Basic pKa: 11.97

CX LogP: 0.13

CX LogD: -2.85

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.08

Np Likeness Score: -0.26

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