ID: ALA4872140

Max Phase: Preclinical

Molecular Formula: C23H25N5O5

Molecular Weight: 451.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12)NC1CC1

Standard InChI:  InChI=1S/C23H25N5O5/c29-19(27-14-7-8-14)12-25-23(33)21(31)18-6-3-11-28(18)20(30)13-26-22(32)16-9-10-24-17-5-2-1-4-15(16)17/h1-2,4-5,9-10,14,18H,3,6-8,11-13H2,(H,25,33)(H,26,32)(H,27,29)/t18-/m0/s1

Standard InChI Key:  IUGDOKYOMQOXPG-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: 451.48

Molecular Weight (Monoisotopic): 451.1856

AlogP: -0.08

#Rotatable Bonds: 8

Polar Surface Area: 137.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.57

CX Basic pKa: 2.83

CX LogP: -0.51

CX LogD: -0.51

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.38

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