ID: ALA2381662

Max Phase: Preclinical

Molecular Formula: C31H52BN7O9

Molecular Weight: 677.61

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](C)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O

Standard InChI:  InChI=1S/C31H52BN7O9/c1-3-4-13-22(30(45)39-25(32(47)48)18-21-11-7-5-8-12-21)36-29(44)23(15-16-26(34)41)37-31(46)24(19-40)38-28(43)20(2)35-27(42)14-9-6-10-17-33/h5,7-8,11-12,20,22-25,40,47-48H,3-4,6,9-10,13-19,33H2,1-2H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,46)(H,38,43)(H,39,45)/t20-,22-,23-,24-,25+/m0/s1

Standard InChI Key:  OHGHRJKCTSDISO-XFASLETNSA-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: 677.61

Molecular Weight (Monoisotopic): 677.3920

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