ID: ALA4540394

Max Phase: Preclinical

Molecular Formula: C32H37N3O5

Molecular Weight: 543.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1

Standard InChI:  InChI=1S/C32H37N3O5/c1-23(2)18-28(30(37)33-27(21-36)19-24-12-6-3-7-13-24)34-31(38)29(20-25-14-8-4-9-15-25)35-32(39)40-22-26-16-10-5-11-17-26/h3-17,21,23,27-29H,18-20,22H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t27-,28-,29-/m0/s1

Standard InChI Key:  WXXSWZUCVSZVCD-AWCRTANDSA-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: 543.66

Molecular Weight (Monoisotopic): 543.2733

AlogP: 3.98

#Rotatable Bonds: 14

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.31

CX Basic pKa:

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: 0.06

References

1. Pehere AD, Nguyen S, Garlick SK, Wilson DW, Hudson I, Sykes MJ, Morton JD, Abell AD..  (2019)  Tripeptide analogues of MG132 as protease inhibitors.,  27  (2): [PMID:30581047] [10.1016/j.bmc.2018.12.022]

Source

Source(1):

• Scientific Literature