ID: ALA4582486

Max Phase: Preclinical

Molecular Formula: C41H53F2N7O9

Molecular Weight: 825.91

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=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/C41H53F2N7O9/c1-7-25-10-12-29(13-11-25)45-41(58)46-30(18-26-16-27(42)19-28(43)17-26)35(52)47-33-24(5)59-40(57)32-15-21(2)20-50(32)37(54)22(3)44-36(53)34(23(4)51)48(6)38(55)31-9-8-14-49(31)39(33)56/h10-13,16-17,19,21-24,30-34,51H,7-9,14-15,18,20H2,1-6H3,(H,44,53)(H,47,52)(H2,45,46,58)/t21-,22+,23+,24+,30+,31+,32+,33+,34+/m1/s1

Standard InChI Key:  DEBVNRXWDWZPCH-XBZUMIDTSA-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: 825.91

Molecular Weight (Monoisotopic): 825.3873

AlogP: 1.63

#Rotatable Bonds: 8

Polar Surface Area: 206.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.07

CX Basic pKa:

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.25

Np Likeness Score: 0.18

References

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

Source

Source(1):

• Patent Bioactivity Data