ID: ALA4868869

Max Phase: Preclinical

Molecular Formula: C24H27N5O6

Molecular Weight: 481.51

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCC(=O)N1CCOCC1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C24H27N5O6/c30-20(28-10-12-35-13-11-28)14-27-24(34)22(32)19-6-3-9-29(19)21(31)15-26-23(33)17-7-8-25-18-5-2-1-4-16(17)18/h1-2,4-5,7-8,19H,3,6,9-15H2,(H,26,33)(H,27,34)/t19-/m0/s1

Standard InChI Key:  QSBCOULRKRCZJG-IBGZPJMESA-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: 481.51

Molecular Weight (Monoisotopic): 481.1961

AlogP: -0.50

#Rotatable Bonds: 7

Polar Surface Area: 138.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.56

CX Basic pKa: 2.83

CX LogP: -0.97

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.35

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