ID: ALA4868792

Max Phase: Preclinical

Molecular Formula: C22H25N5O5

Molecular Weight: 439.47

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H25N5O5/c1-26(2)18(28)12-25-22(32)20(30)17-8-5-11-27(17)19(29)13-24-21(31)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,17H,5,8,11-13H2,1-2H3,(H,24,31)(H,25,32)/t17-/m0/s1

Standard InChI Key:  CKLMZNAUXICCLY-KRWDZBQOSA-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: 439.47

Molecular Weight (Monoisotopic): 439.1856

AlogP: -0.27

#Rotatable Bonds: 7

Polar Surface Area: 128.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.60

CX Basic pKa: 2.83

CX LogP: -0.76

CX LogD: -0.76

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.57

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