ID: ALA4538112

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]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[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/C41H51F2N7O8/c1-22-10-12-29(13-11-22)45-41(57)46-30(19-26-17-27(42)20-28(43)18-26)35(51)47-34-25(4)58-40(56)33-16-23(2)21-50(33)37(53)24(3)44-36(52)31-8-5-6-14-48(31)38(54)32-9-7-15-49(32)39(34)55/h10-13,17-18,20,23-25,30-34H,5-9,14-16,19,21H2,1-4H3,(H,44,52)(H,47,51)(H2,45,46,57)/t23-,24+,25+,30+,31+,32+,33+,34+/m1/s1

Standard InChI Key:  YYEGAPUPWRGEKG-BOKUSFMNSA-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: 2.55

#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: 11.13

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.32

Np Likeness Score: -0.04

References

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

Source

Source(1):

• Patent Bioactivity Data