ID: ALA2381665

Max Phase: Preclinical

Molecular Formula: C28H54BN7O10

Molecular Weight: 659.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCCCCN)C(=O)N[C@H](CC(C)C)B(O)O

Standard InChI:  InChI=1S/C28H54BN7O10/c1-4-5-9-18(26(42)36-22(29(45)46)14-17(2)3)33-25(41)19(11-12-23(31)39)34-28(44)21(16-38)35-27(43)20(15-37)32-24(40)10-7-6-8-13-30/h17-22,37-38,45-46H,4-16,30H2,1-3H3,(H2,31,39)(H,32,40)(H,33,41)(H,34,44)(H,35,43)(H,36,42)/t18-,19-,20-,21-,22+/m0/s1

Standard InChI Key:  UAEAJFZMEGDXSZ-KNOXWWKRSA-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: 659.59

Molecular Weight (Monoisotopic): 659.4025

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. Kostova MB, Rosen DM, Chen Y, Mease RC, Denmeade SR..  (2013)  Structural optimization, biological evaluation, and application of peptidomimetic prostate specific antigen inhibitors.,  56  (11): [PMID:23692593] [10.1021/jm301718c]

Source

Source(1):

• Scientific Literature