ID: ALA4875452

Max Phase: Preclinical

Molecular Formula: C26H30N6O8

Molecular Weight: 554.56

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H30N6O8/c1-40-26(39)18(8-9-20(27)33)31-21(34)13-29-25(38)23(36)19-7-4-12-32(19)22(35)14-30-24(37)16-10-11-28-17-6-3-2-5-15(16)17/h2-3,5-6,10-11,18-19H,4,7-9,12-14H2,1H3,(H2,27,33)(H,29,38)(H,30,37)(H,31,34)/t18-,19-/m0/s1

Standard InChI Key:  MGAKLHGEHYMSSJ-OALUTQOASA-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: 554.56

Molecular Weight (Monoisotopic): 554.2125

AlogP: -1.44

#Rotatable Bonds: 12

Polar Surface Area: 206.96

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.37

CX Basic pKa: 2.83

CX LogP: -1.95

CX LogD: -1.95

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.91

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