ID: ALA5172565

Max Phase: Preclinical

Molecular Formula: C33H38N4O4

Molecular Weight: 554.69

Representations

Canonical SMILES:  C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C33H38N4O4/c1-3-30(38)34-18-9-8-17-29(35-31(39)23-26-13-5-4-11-24(26)2)33(41)37-21-19-36(20-22-37)32(40)28-16-10-14-25-12-6-7-15-27(25)28/h3-7,10-16,29H,1,8-9,17-23H2,2H3,(H,34,38)(H,35,39)/t29-/m0/s1

Standard InChI Key:  QJLVBJOGNOFVAV-LJAQVGFWSA-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: 554.69

Molecular Weight (Monoisotopic): 554.2893

AlogP: 3.63

#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: 12.74

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -0.85

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