ID: ALA5207990

Max Phase: Preclinical

Molecular Formula: C32H35FN4O4

Molecular Weight: 558.65

Representations

Canonical SMILES:  C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1F)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C32H35FN4O4/c1-2-29(38)34-17-8-7-16-28(35-30(39)22-24-11-4-6-15-27(24)33)32(41)37-20-18-36(19-21-37)31(40)26-14-9-12-23-10-3-5-13-25(23)26/h2-6,9-15,28H,1,7-8,16-22H2,(H,34,38)(H,35,39)/t28-/m0/s1

Standard InChI Key:  HNDYIFVKPPTKMT-NDEPHWFRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 558.65

Molecular Weight (Monoisotopic): 558.2642

AlogP: 3.46

#Rotatable Bonds: 11

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.51

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -1.03

References

1. McNeil NMR, Gates EWJ, Firoozi N, Cundy NJ, Leccese J, Eisinga S, Tyndall JDA, Adhikary G, Eckert RL, Keillor JW..  (2022)  Structure-activity relationships of N-terminal variants of peptidomimetic tissue transglutaminase inhibitors.,  232  [PMID:35158154] [10.1016/j.ejmech.2022.114172]

Source

Source(1):

• Scientific Literature