ID: ALA4870506

Max Phase: Preclinical

Molecular Formula: C32H33N5O9

Molecular Weight: 631.64

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C32H33N5O9/c1-45-32(44)24(16-28(40)46-19-20-8-3-2-4-9-20)36-26(38)17-34-31(43)29(41)25-12-7-15-37(25)27(39)18-35-30(42)22-13-14-33-23-11-6-5-10-21(22)23/h2-6,8-11,13-14,24-25H,7,12,15-19H2,1H3,(H,34,43)(H,35,42)(H,36,38)/t24-,25-/m0/s1

Standard InChI Key:  QTCVDGTWHFXHPT-DQEYMECFSA-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: 631.64

Molecular Weight (Monoisotopic): 631.2278

AlogP: 0.43

#Rotatable Bonds: 13

Polar Surface Area: 190.17

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.26

CX Basic pKa: 2.83

CX LogP: 0.44

CX LogD: 0.44

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.80

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