ID: ALA2381667

Max Phase: Preclinical

Molecular Formula: C34H51BN6O10

Molecular Weight: 714.63

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](Cc1ccccc1)B(O)O

Standard InChI:  InChI=1S/C34H51BN6O10/c1-2-3-16-25(31(45)41-29(35(49)50)19-23-12-6-4-7-13-23)37-30(44)26(17-10-11-18-36)38-32(46)27(20-42)39-33(47)28(21-43)40-34(48)51-22-24-14-8-5-9-15-24/h4-9,12-15,25-29,42-43,49-50H,2-3,10-11,16-22,36H2,1H3,(H,37,44)(H,38,46)(H,39,47)(H,40,48)(H,41,45)/t25-,26-,27-,28-,29+/m0/s1

Standard InChI Key:  ASMREOYKYFDQRM-MYHRABSESA-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: 714.63

Molecular Weight (Monoisotopic): 714.3760

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