ID: ALA4553929

Max Phase: Preclinical

Molecular Formula: C40H47F2N7O10

Molecular Weight: 823.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1

Standard InChI:  InChI=1S/C40H47F2N7O10/c1-21-12-31-39(55)57-19-28(37(53)48-11-5-7-30(48)38(54)47-10-4-3-6-29(47)35(51)43-22(2)36(52)49(31)18-21)45-34(50)27(15-23-13-24(41)16-25(42)14-23)46-40(56)44-26-8-9-32-33(17-26)59-20-58-32/h8-9,13-14,16-17,21-22,27-31H,3-7,10-12,15,18-20H2,1-2H3,(H,43,51)(H,45,50)(H2,44,46,56)/t21-,22-,27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  UXCPBJBIENWPCS-ARMAUAIUSA-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: 1.58

#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: 11.06

CX Basic pKa:

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.31

Np Likeness Score: -0.14

References

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

Source

Source(1):

• Patent Bioactivity Data