ID: ALA4874501

Max Phase: Preclinical

Molecular Formula: C22H23N5O6

Molecular Weight: 453.46

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H23N5O6/c28-11-9-24-18(29)12-25-22(33)20(31)17-6-3-10-27(17)19(30)13-26-21(32)15-7-8-23-16-5-2-1-4-14(15)16/h1-2,4-5,7-8,11,17H,3,6,9-10,12-13H2,(H,24,29)(H,25,33)(H,26,32)/t17-/m0/s1

Standard InChI Key:  GCPZFMXELHJWEF-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: 453.46

Molecular Weight (Monoisotopic): 453.1648

AlogP: -1.04

#Rotatable Bonds: 9

Polar Surface Area: 154.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.44

CX Basic pKa: 2.83

CX LogP: -1.66

CX LogD: -1.66

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.13

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