ID: ALA4874659

Max Phase: Preclinical

Molecular Formula: C24H28N4O4

Molecular Weight: 436.51

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC1CCCCC1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C24H28N4O4/c29-21(15-26-23(31)18-12-13-25-19-10-5-4-9-17(18)19)28-14-6-11-20(28)22(30)24(32)27-16-7-2-1-3-8-16/h4-5,9-10,12-13,16,20H,1-3,6-8,11,14-15H2,(H,26,31)(H,27,32)/t20-/m0/s1

Standard InChI Key:  PBMCEOHCJBQWNS-FQEVSTJZSA-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: 436.51

Molecular Weight (Monoisotopic): 436.2111

AlogP: 1.97

#Rotatable Bonds: 6

Polar Surface Area: 108.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa: 2.83

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -1.19

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