ID: ALA4543714

Max Phase: Preclinical

Molecular Formula: C41H51F2N7O8

Molecular Weight: 807.90

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](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1C

Standard InChI:  InChI=1S/C41H51F2N7O8/c1-22-14-34-40(56)58-21-31(46-35(51)30(18-26-16-27(42)19-28(43)17-26)47-41(57)45-29-11-10-23(2)24(3)15-29)38(54)49-13-7-9-33(49)39(55)48-12-6-5-8-32(48)36(52)44-25(4)37(53)50(34)20-22/h10-11,15-17,19,22,25,30-34H,5-9,12-14,18,20-21H2,1-4H3,(H,44,52)(H,46,51)(H2,45,47,57)/t22-,25-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  JBABULRUFNVNMI-ZGDAMVGESA-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: 807.90

Molecular Weight (Monoisotopic): 807.3767

AlogP: 2.47

#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: 11.11

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.32

Np Likeness Score: -0.26

References

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

Source

Source(1):

• Patent Bioactivity Data