ID: ALA4557368

Max Phase: Preclinical

Molecular Formula: C27H41FN6O4

Molecular Weight: 532.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccc(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/C27H41FN6O4/c1-16(2)18-9-11-19(12-10-18)24(36)33-23(17(3)4)26(38)34-14-6-8-21(34)25(37)32-20(22(35)15-28)7-5-13-31-27(29)30/h9-12,16-17,20-21,23H,5-8,13-15H2,1-4H3,(H,32,37)(H,33,36)(H4,29,30,31)/t20-,21-,23-/m0/s1

Standard InChI Key:  ZIKHVSLQIYKTKY-FUDKSRODSA-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: 532.66

Molecular Weight (Monoisotopic): 532.3173

AlogP: 1.84

#Rotatable Bonds: 13

Polar Surface Area: 157.48

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: 11.91

CX LogP: 1.60

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -0.34

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