ID: ALA4876026

Max Phase: Preclinical

Molecular Formula: C35H40N6O9

Molecular Weight: 688.74

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C35H40N6O9/c1-49-34(47)27(14-7-8-17-37-35(48)50-22-23-10-3-2-4-11-23)40-29(42)20-38-33(46)31(44)28-15-9-19-41(28)30(43)21-39-32(45)25-16-18-36-26-13-6-5-12-24(25)26/h2-6,10-13,16,18,27-28H,7-9,14-15,17,19-22H2,1H3,(H,37,48)(H,38,46)(H,39,45)(H,40,42)/t27-,28-/m0/s1

Standard InChI Key:  IQICLVVSOBZEBA-NSOVKSMOSA-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: 688.74

Molecular Weight (Monoisotopic): 688.2857

AlogP: 1.40

#Rotatable Bonds: 16

Polar Surface Area: 202.20

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.47

CX Basic pKa: 2.83

CX LogP: 1.24

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.82

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