ID: ALA4562804

Max Phase: Preclinical

Molecular Formula: C40H49F2N7O9

Molecular Weight: 809.87

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1

Standard InChI:  InChI=1S/C40H49F2N7O9/c1-21-7-9-28(10-8-21)44-40(56)45-29(17-25-15-26(41)18-27(42)16-25)34(50)46-33-24(4)58-39(55)31-14-22(2)19-49(31)36(52)23(3)43-35(51)32-20-57-13-12-48(32)37(53)30-6-5-11-47(30)38(33)54/h7-10,15-16,18,22-24,29-33H,5-6,11-14,17,19-20H2,1-4H3,(H,43,51)(H,46,50)(H2,44,45,56)/t22-,23+,24+,29+,30+,31+,32+,33+/m1/s1

Standard InChI Key:  ILLIISVMWUDHLV-MDCZBRCISA-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: 809.87

Molecular Weight (Monoisotopic): 809.3560

AlogP: 1.40

#Rotatable Bonds: 6

Polar Surface Area: 195.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.02

CX Basic pKa:

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.31

Np Likeness Score: -0.12

References

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

Source

Source(1):

• Patent Bioactivity Data