ID: ALA4459895

Max Phase: Preclinical

Molecular Formula: C24H34BrFN6O4

Molecular Weight: 569.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C24H34BrFN6O4/c1-14(2)20(31-21(34)15-7-9-16(25)10-8-15)23(36)32-12-4-6-18(32)22(35)30-17(19(33)13-26)5-3-11-29-24(27)28/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18-,20-/m0/s1

Standard InChI Key:  QZOFLKQMJMFUCU-BJLQDIEVSA-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: 569.48

Molecular Weight (Monoisotopic): 568.1809

AlogP: 1.48

#Rotatable Bonds: 12

Polar Surface Area: 157.48

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.57

CX Basic pKa: 11.90

CX LogP: 1.12

CX LogD: -0.97

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -0.39

References

1. Hatcher JM, Du G, Fontán L, Us I, Qiao Q, Chennamadhavuni S, Shao J, Wu H, Melnick A, Gray NS, Scott DA..  (2019)  Peptide-based covalent inhibitors of MALT1 paracaspase.,  29  (11): [PMID:30954428] [10.1016/j.bmcl.2019.03.046]

2. Liang X, Sun C, Li C, Yu H, Wei X, Liu X, Bao W, Shi Y, Sun X, Khamrakulov M, Yang C, Liu H..  (2021)  Identification of Novel Fused Heteroaromatics-Based MALT1 Inhibitors by High-Throughput Screening to Treat B Cell Lymphoma.,  64  (13.0): [PMID:34181850] [10.1021/acs.jmedchem.1c00466]

Source

Source(1):

• Scientific Literature