ID: ALA4578878

Max Phase: Preclinical

Molecular Formula: C24H35FN6O4

Molecular Weight: 490.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C24H35FN6O4/c1-15(2)20(30-21(33)16-8-4-3-5-9-16)23(35)31-13-7-11-18(31)22(34)29-17(19(32)14-25)10-6-12-28-24(26)27/h3-5,8-9,15,17-18,20H,6-7,10-14H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t17-,18-,20-/m0/s1

Standard InChI Key:  SPARKPSGLQLGLM-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: 490.58

Molecular Weight (Monoisotopic): 490.2704

AlogP: 0.72

#Rotatable Bonds: 12

Polar Surface Area: 157.48

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.62

CX Basic pKa: 11.91

CX LogP: 0.35

CX LogD: -1.74

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: -0.31

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