ID: ALA2381658

Max Phase: Preclinical

Molecular Formula: C38H59BBrN7O9

Molecular Weight: 848.65

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](CCCBr)B(O)O

Standard InChI:  InChI=1S/C38H59BBrN7O9/c1-2-3-12-29(37(53)47-32(39(55)56)13-9-19-40)45-36(52)30(17-18-33(42)49)46-38(54)31(24-48)44-35(51)23-28(43-34(50)14-5-4-8-20-41)22-25-15-16-26-10-6-7-11-27(26)21-25/h6-7,10-11,15-16,21,28-32,48,55-56H,2-5,8-9,12-14,17-20,22-24,41H2,1H3,(H2,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,54)(H,47,53)/t28-,29-,30-,31-,32+/m0/s1

Standard InChI Key:  XJPFLQNETXJYGM-QEUNAIBPSA-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: 848.65

Molecular Weight (Monoisotopic): 847.3651

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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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