ID: ALA4562380

Max Phase: Preclinical

Molecular Formula: C24H36FN7O4

Molecular Weight: 505.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Standard InChI:  InChI=1S/C24H36FN7O4/c1-15(2)20(31-24(36)29-16-8-4-3-5-9-16)22(35)32-13-7-11-18(32)21(34)30-17(19(33)14-25)10-6-12-28-23(26)27/h3-5,8-9,15,17-18,20H,6-7,10-14H2,1-2H3,(H,30,34)(H4,26,27,28)(H2,29,31,36)/t17-,18-,20-/m0/s1

Standard InChI Key:  IHYHRZQJSFZBPX-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: 505.60

Molecular Weight (Monoisotopic): 505.2813

AlogP: 1.11

#Rotatable Bonds: 12

Polar Surface Area: 169.51

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.58

CX Basic pKa: 11.90

CX LogP: 0.40

CX LogD: -1.68

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: -0.55

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