ID: ALA4869363

Max Phase: Preclinical

Molecular Formula: C28H32N4O4

Molecular Weight: 488.59

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C28H32N4O4/c33-24(16-30-26(35)21-7-8-29-22-5-2-1-4-20(21)22)32-9-3-6-23(32)25(34)27(36)31-28-13-17-10-18(14-28)12-19(11-17)15-28/h1-2,4-5,7-8,17-19,23H,3,6,9-16H2,(H,30,35)(H,31,36)/t17?,18?,19?,23-,28?/m0/s1

Standard InChI Key:  YEUYYKVDUFOAIG-NGSVYCESSA-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: 488.59

Molecular Weight (Monoisotopic): 488.2424

AlogP: 2.61

#Rotatable Bonds: 6

Polar Surface Area: 108.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.36

CX Basic pKa: 2.83

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.61

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