ID: ALA2381664

Max Phase: Preclinical

Molecular Formula: C24H46BBrN6O8

Molecular Weight: 637.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H46BBrN6O8/c1-2-3-8-16(23(37)32-19(25(39)40)9-7-13-26)30-22(36)17(11-12-20(28)34)31-24(38)18(15-33)29-21(35)10-5-4-6-14-27/h16-19,33,39-40H,2-15,27H2,1H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,38)(H,32,37)/t16-,17-,18-,19+/m0/s1

Standard InChI Key:  MWYFQJKESFSJDY-CADBVGFASA-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: 637.38

Molecular Weight (Monoisotopic): 636.2654

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