ID: ALA2381659

Max Phase: Preclinical

Molecular Formula: C42H60BN7O9

Molecular Weight: 817.79

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[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O

Standard InChI:  InChI=1S/C42H60BN7O9/c1-2-3-16-33(41(56)50-36(43(58)59)25-28-12-6-4-7-13-28)48-40(55)34(20-21-37(45)52)49-42(57)35(27-51)47-39(54)26-32(46-38(53)17-8-5-11-22-44)24-29-18-19-30-14-9-10-15-31(30)23-29/h4,6-7,9-10,12-15,18-19,23,32-36,51,58-59H,2-3,5,8,11,16-17,20-22,24-27,44H2,1H3,(H2,45,52)(H,46,53)(H,47,54)(H,48,55)(H,49,57)(H,50,56)/t32-,33-,34-,35-,36+/m0/s1

Standard InChI Key:  HNOJIFKEMSBJPZ-CPDVWBMRSA-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: 817.79

Molecular Weight (Monoisotopic): 817.4546

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