ID: ALA4873985

Max Phase: Preclinical

Molecular Formula: C26H24N4O6

Molecular Weight: 488.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1

Standard InChI:  InChI=1S/C26H24N4O6/c1-36-26(35)16-8-10-17(11-9-16)29-25(34)23(32)21-7-4-14-30(21)22(31)15-28-24(33)19-12-13-27-20-6-3-2-5-18(19)20/h2-3,5-6,8-13,21H,4,7,14-15H2,1H3,(H,28,33)(H,29,34)/t21-/m0/s1

Standard InChI Key:  WJVFWJBYVQKOCW-NRFANRHFSA-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: 488.50

Molecular Weight (Monoisotopic): 488.1696

AlogP: 1.95

#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: 11.16

CX Basic pKa: 2.83

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.19

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