ID: ALA4870027

Max Phase: Preclinical

Molecular Formula: C23H25N5O7

Molecular Weight: 483.48

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H25N5O7/c1-35-20(31)13-25-18(29)11-26-23(34)21(32)17-7-4-10-28(17)19(30)12-27-22(33)15-8-9-24-16-6-3-2-5-14(15)16/h2-3,5-6,8-9,17H,4,7,10-13H2,1H3,(H,25,29)(H,26,34)(H,27,33)/t17-/m0/s1

Standard InChI Key:  FVAWYYXUUXADHL-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: 483.48

Molecular Weight (Monoisotopic): 483.1754

AlogP: -1.07

#Rotatable Bonds: 9

Polar Surface Area: 163.87

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.36

CX Basic pKa: 2.83

CX LogP: -1.36

CX LogD: -1.36

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.17

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