ID: ALA2381668

Max Phase: Preclinical

Molecular Formula: C30H50BBrN6O10

Molecular Weight: 745.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCBr)B(O)O

Standard InChI:  InChI=1S/C30H50BBrN6O10/c1-2-3-12-21(27(42)38-25(31(46)47)14-9-15-32)34-26(41)22(13-7-8-16-33)35-28(43)23(17-39)36-29(44)24(18-40)37-30(45)48-19-20-10-5-4-6-11-20/h4-6,10-11,21-25,39-40,46-47H,2-3,7-9,12-19,33H2,1H3,(H,34,41)(H,35,43)(H,36,44)(H,37,45)(H,38,42)/t21-,22-,23-,24-,25+/m0/s1

Standard InChI Key:  VTZSBRPESADVJC-KFEALIJWSA-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: 745.48

Molecular Weight (Monoisotopic): 744.2865

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