ID: ALA4556441

Max Phase: Preclinical

Molecular Formula: C39H46F3N7O8

Molecular Weight: 797.83

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](F)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1

Standard InChI:  InChI=1S/C39H46F3N7O8/c1-21-8-10-27(11-9-21)44-39(56)46-28(16-23-14-24(40)17-25(41)15-23)33(50)45-29-20-57-38(55)32-18-26(42)19-49(32)35(52)22(2)43-34(51)30-6-3-4-12-47(30)37(54)31-7-5-13-48(31)36(29)53/h8-11,14-15,17,22,26,28-32H,3-7,12-13,16,18-20H2,1-2H3,(H,43,51)(H,45,50)(H2,44,46,56)/t22-,26+,28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  ZUAOLTHDGJCIFZ-MSIAEKDKSA-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: 797.83

Molecular Weight (Monoisotopic): 797.3360

AlogP: 1.86

#Rotatable Bonds: 6

Polar Surface Area: 186.56

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.04

CX Basic pKa:

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.32

Np Likeness Score: -0.19

References

1.  (2018)  Substituted urea depsipeptide analogs as activators of the clpp endopeptidase, 

Source

Source(1):

• Patent Bioactivity Data