ID: ALA2420386

Max Phase: Preclinical

Molecular Formula: C18H21N3O3

Molecular Weight: 327.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H21N3O3/c1-24-18(23)13-8-10-14(19)16(11-13)21-17(22)15(20)9-7-12-5-3-2-4-6-12/h2-6,8,10-11,15H,7,9,19-20H2,1H3,(H,21,22)/t15-/m0/s1

Standard InChI Key:  SJIIIAUNZWYGEE-HNNXBMFYSA-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: 327.38

Molecular Weight (Monoisotopic): 327.1583

AlogP: 1.95

#Rotatable Bonds: 6

Polar Surface Area: 107.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.81

CX Basic pKa: 8.27

CX LogP: 2.13

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.37

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