ID: ALA4533042

Max Phase: Preclinical

Molecular Formula: C25H37FN6O5

Molecular Weight: 520.61

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF)C(C)C)cc1

Standard InChI:  InChI=1S/C25H37FN6O5/c1-15(2)21(31-22(34)16-8-10-17(37-3)11-9-16)24(36)32-13-5-7-19(32)23(35)30-18(20(33)14-26)6-4-12-29-25(27)28/h8-11,15,18-19,21H,4-7,12-14H2,1-3H3,(H,30,35)(H,31,34)(H4,27,28,29)/t18-,19-,21-/m0/s1

Standard InChI Key:  YHDDTEPUBZCGSW-ZJOUEHCJSA-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: 520.61

Molecular Weight (Monoisotopic): 520.2809

AlogP: 0.73

#Rotatable Bonds: 13

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: 12.57

CX Basic pKa: 11.90

CX LogP: 0.19

CX LogD: -1.90

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.15

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