ID: ALA4472283

Max Phase: Preclinical

Molecular Formula: C22H32BrFN6O5

Molecular Weight: 559.44

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H32BrFN6O5/c1-12(2)18(30-19(33)13-5-7-14(23)8-6-13)21(35)29-16(11-31)20(34)28-15(17(32)10-24)4-3-9-27-22(25)26/h5-8,12,15-16,18,31H,3-4,9-11H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)(H4,25,26,27)/t15-,16-,18-/m0/s1

Standard InChI Key:  KFOKORMLEPCOES-BQFCYCMXSA-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: 559.44

Molecular Weight (Monoisotopic): 558.1602

AlogP: -0.03

#Rotatable Bonds: 14

Polar Surface Area: 186.50

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.62

CX Basic pKa: 12.04

CX LogP: -0.37

CX LogD: -2.29

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.09

Np Likeness Score: -0.01

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