ID: ALA2381666

Max Phase: Preclinical

Molecular Formula: C28H47BN6O8

Molecular Weight: 606.53

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](Cc1ccccc1)B(O)O

Standard InChI:  InChI=1S/C28H47BN6O8/c1-2-3-12-20(27(40)35-23(29(42)43)17-19-10-6-4-7-11-19)33-26(39)21(14-15-24(31)37)34-28(41)22(18-36)32-25(38)13-8-5-9-16-30/h4,6-7,10-11,20-23,36,42-43H,2-3,5,8-9,12-18,30H2,1H3,(H2,31,37)(H,32,38)(H,33,39)(H,34,41)(H,35,40)/t20-,21-,22-,23+/m0/s1

Standard InChI Key:  SCIVKBAMTVUEHY-CWBXHPNXSA-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: 606.53

Molecular Weight (Monoisotopic): 606.3548

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