ID: ALA4440056

Max Phase: Preclinical

Molecular Formula: C18H27BFN3O6

Molecular Weight: 411.24

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1)B(O)O

Standard InChI:  InChI=1S/C18H27BFN3O6/c1-10(2)7-14(18(25)22-16(19(26)27)8-11(3)4)21-17(24)12-5-6-13(20)15(9-12)23(28)29/h5-6,9-11,14,16,26-27H,7-8H2,1-4H3,(H,21,24)(H,22,25)

Standard InChI Key:  IZYFKBSMYSIBHP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 411.24

Molecular Weight (Monoisotopic): 411.1977

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. Tan J, Grouleff JJ, Jitkova Y, Diaz DB, Griffith EC, Shao W, Bogdanchikova AF, Poda G, Schimmer AD, Lee RE, Yudin AK..  (2019)  De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX.,  62  (13): [PMID:31187989] [10.1021/acs.jmedchem.9b00878]

2. Tan J, Grouleff JJ, Jitkova Y, Diaz DB, Griffith EC, Shao W, Bogdanchikova AF, Poda G, Schimmer AD, Lee RE, Yudin AK..  (2019)  De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX.,  62  (13): [PMID:31187989] [10.1021/acs.jmedchem.9b00878]

Source

Source(1):

• Scientific Literature