ID: ALA4518562

Max Phase: Preclinical

Molecular Formula: C40H47F2N7O10

Molecular Weight: 823.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C40H47F2N7O10/c1-21-36(52)49-14-6-9-30(49)39(55)59-22(2)33(38(54)48-13-5-8-29(48)37(53)47-12-4-3-7-28(47)35(51)43-21)46-34(50)27(17-23-15-24(41)18-25(42)16-23)45-40(56)44-26-10-11-31-32(19-26)58-20-57-31/h10-11,15-16,18-19,21-22,27-30,33H,3-9,12-14,17,20H2,1-2H3,(H,43,51)(H,46,50)(H2,44,45,56)/t21-,22-,27-,28-,29-,30-,33-/m0/s1

Standard InChI Key:  RRCVSNDNPXUVFE-AGLXQPSFSA-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: 823.85

Molecular Weight (Monoisotopic): 823.3352

AlogP: 1.72

#Rotatable Bonds: 6

Polar Surface Area: 205.02

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.05

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.31

Np Likeness Score: 0.02

References

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

Source

Source(1):

• Patent Bioactivity Data