ID: ALA2381663

Max Phase: Preclinical

Molecular Formula: C27H51BBrN7O9

Molecular Weight: 708.46

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](CCCBr)B(O)O

Standard InChI:  InChI=1S/C27H51BBrN7O9/c1-3-4-9-18(26(42)36-21(28(44)45)10-8-14-29)33-25(41)19(12-13-22(31)38)34-27(43)20(16-37)35-24(40)17(2)32-23(39)11-6-5-7-15-30/h17-21,37,44-45H,3-16,30H2,1-2H3,(H2,31,38)(H,32,39)(H,33,41)(H,34,43)(H,35,40)(H,36,42)/t17-,18-,19-,20-,21+/m0/s1

Standard InChI Key:  YNHDZFWZRRDDQY-UQVNRYHBSA-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: 708.46

Molecular Weight (Monoisotopic): 707.3025

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