ID: ALA2381670

Max Phase: Preclinical

Molecular Formula: C43H69BBrN7O9

Molecular Weight: 918.78

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@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1

Standard InChI:  InChI=1S/C43H69BBrN7O9/c1-5-6-16-29(39(57)52-35(17-13-21-45)44-60-34-25-28-24-33(42(28,2)3)43(34,4)61-44)49-38(56)30(19-20-36(47)54)50-41(59)32(26-53)51-40(58)31(23-27-14-9-7-10-15-27)48-37(55)18-11-8-12-22-46/h7,9-10,14-15,28-35,53H,5-6,8,11-13,16-26,46H2,1-4H3,(H2,47,54)(H,48,55)(H,49,56)(H,50,59)(H,51,58)(H,52,57)/t28-,29+,30+,31+,32+,33-,34-,35-,43+/m1/s1

Standard InChI Key:  NOBULJMFZNZPPL-WTCRLXJDSA-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: 918.78

Molecular Weight (Monoisotopic): 917.4433

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:

CX LogD:

Aromatic Rings:

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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