ID: ALA4549870

Max Phase: Preclinical

Molecular Formula: C25H36BrFN6O5

Molecular Weight: 599.50

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C1CCCCC1)C(=O)CF

Standard InChI:  InChI=1S/C25H36BrFN6O5/c26-17-10-8-16(9-11-17)22(36)33-21(15-5-2-1-3-6-15)24(38)32-19(14-34)23(37)31-18(20(35)13-27)7-4-12-30-25(28)29/h8-11,15,18-19,21,34H,1-7,12-14H2,(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t18-,19-,21-/m0/s1

Standard InChI Key:  ZWILCGHRFKXGKJ-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: 599.50

Molecular Weight (Monoisotopic): 598.1915

AlogP: 0.89

#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: 11.69

CX Basic pKa: 12.08

CX LogP: 0.52

CX LogD: -1.42

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.09

Np Likeness Score: 0.04

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