ID: ALA4873662

Max Phase: Preclinical

Molecular Formula: C24H27N5O8

Molecular Weight: 513.51

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H27N5O8/c1-37-24(36)17(13-30)28-19(31)11-26-23(35)21(33)18-7-4-10-29(18)20(32)12-27-22(34)15-8-9-25-16-6-3-2-5-14(15)16/h2-3,5-6,8-9,17-18,30H,4,7,10-13H2,1H3,(H,26,35)(H,27,34)(H,28,31)/t17-,18-/m0/s1

Standard InChI Key:  CDSHGZWMVFUTHH-ROUUACIJSA-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: 513.51

Molecular Weight (Monoisotopic): 513.1860

AlogP: -1.71

#Rotatable Bonds: 10

Polar Surface Area: 184.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.23

CX Basic pKa: 2.83

CX LogP: -1.83

CX LogD: -1.83

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -0.86

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