ID: ALA4586042

Max Phase: Preclinical

Molecular Formula: C24H34BrFN6O5

Molecular Weight: 585.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C24H34BrFN6O5/c1-13(2)20(31-21(35)14-5-7-15(25)8-6-14)23(37)32-12-16(33)10-18(32)22(36)30-17(19(34)11-26)4-3-9-29-24(27)28/h5-8,13,16-18,20,33H,3-4,9-12H2,1-2H3,(H,30,36)(H,31,35)(H4,27,28,29)/t16-,17+,18+,20+/m1/s1

Standard InChI Key:  ZHDIHIZTRHGAAP-LXZJYRNTSA-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: 585.48

Molecular Weight (Monoisotopic): 584.1758

AlogP: 0.45

#Rotatable Bonds: 12

Polar Surface Area: 177.71

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.51

CX Basic pKa: 11.88

CX LogP: -0.04

CX LogD: -2.12

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: -0.12

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]

Source

Source(1):

• Scientific Literature