ID: ALA2418826

Max Phase: Preclinical

Molecular Formula: C18H27BClN3O5

Molecular Weight: 411.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(CCCCB(O)O)(C(=O)O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C18H27BClN3O5/c20-14-3-5-15(6-4-14)22-17(26)23-11-7-13(8-12-23)18(21,16(24)25)9-1-2-10-19(27)28/h3-6,13,27-28H,1-2,7-12,21H2,(H,22,26)(H,24,25)

Standard InChI Key:  UOHICPTVJVFMJP-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: 411.70

Molecular Weight (Monoisotopic): 411.1732

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Golebiowski A, Whitehouse D, Beckett RP, Van Zandt M, Ji MK, Ryder TR, Jagdmann E, Andreoli M, Lee Y, Sheeler R, Conway B, Olczak J, Mazur M, Czestkowski W, Piotrowska W, Cousido-Siah A, Ruiz FX, Mitschler A, Podjarny A, Schroeter H..  (2013)  Synthesis of quaternary α-amino acid-based arginase inhibitors via the Ugi reaction.,  23  (17): [PMID:23886684] [10.1016/j.bmcl.2013.06.092]

Source

Source(1):

• Scientific Literature