ID: ALA4870279

Max Phase: Preclinical

Molecular Formula: C22H24N4O6

Molecular Weight: 440.46

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H24N4O6/c1-13(22(31)32-2)25-21(30)19(28)17-8-5-11-26(17)18(27)12-24-20(29)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,13,17H,5,8,11-12H2,1-2H3,(H,24,29)(H,25,30)/t13?,17-/m0/s1

Standard InChI Key:  QQRHSZYLLPEVMX-RUINGEJQSA-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: 440.46

Molecular Weight (Monoisotopic): 440.1696

AlogP: 0.20

#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: 11.35

CX Basic pKa: 2.83

CX LogP: 0.32

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.08

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