ID: ALA2381660

Max Phase: Preclinical

Molecular Formula: C40H58BBrIN7O10

Molecular Weight: 1014.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(I)cc1)C(=O)N[C@H](CCCBr)B(O)O

Standard InChI:  InChI=1S/C40H58BBrIN7O10/c1-2-3-13-29(38(56)50-33(41(59)60)14-10-22-42)47-37(55)30(20-21-34(44)52)48-40(58)32(25-51)49-39(57)31(24-26-11-6-4-7-12-26)46-35(53)15-8-5-9-23-45-36(54)27-16-18-28(43)19-17-27/h4,6-7,11-12,16-19,29-33,51,59-60H,2-3,5,8-10,13-15,20-25H2,1H3,(H2,44,52)(H,45,54)(H,46,53)(H,47,55)(H,48,58)(H,49,57)(H,50,56)/t29-,30-,31-,32-,33+/m0/s1

Standard InChI Key:  OOHCWKUADKUPKV-PMUGGPHNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1014.56

Molecular Weight (Monoisotopic): 1013.2566

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