ID: ALA4878759

Max Phase: Preclinical

Molecular Formula: C24H28N4O6

Molecular Weight: 468.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C24H28N4O6/c1-24(2,3)34-20(30)14-27-23(33)21(31)18-9-6-12-28(18)19(29)13-26-22(32)16-10-11-25-17-8-5-4-7-15(16)17/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,26,32)(H,27,33)/t18-/m0/s1

Standard InChI Key:  RTTFNCLHEGUOEO-SFHVURJKSA-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: 468.51

Molecular Weight (Monoisotopic): 468.2009

AlogP: 0.98

#Rotatable Bonds: 7

Polar Surface Area: 134.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.53

CX Basic pKa: 2.83

CX LogP: 0.80

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.06

References

1. Šimková A, Ormsby T, Sidej N, Slavětínská LP, Brynda J, Beranová J, Šácha P, Majer P, Konvalinka J..  (2021)  Structure-activity relationship and biochemical evaluation of novel fibroblast activation protein and prolyl endopeptidase inhibitors with α-ketoamide warheads.,  224  [PMID:34371463] [10.1016/j.ejmech.2021.113717]

Source

Source(1):

• Scientific Literature