ID: ALA4586273

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)N1CCOC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C24H34BrFN6O5/c1-14(2)20(31-21(34)15-5-7-16(25)8-6-15)23(36)32-10-11-37-13-18(32)22(35)30-17(19(33)12-26)4-3-9-29-24(27)28/h5-8,14,17-18,20H,3-4,9-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18-,20-/m0/s1

Standard InChI Key:  VPYYOKXRDQXRPD-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: 585.48

Molecular Weight (Monoisotopic): 584.1758

AlogP: 0.72

#Rotatable Bonds: 12

Polar Surface Area: 166.71

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.48

CX Basic pKa: 11.86

CX LogP: 0.49

CX LogD: -1.59

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.36

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