ID: ALA3321938

Max Phase: Preclinical

Molecular Formula: C25H31FN8O4

Molecular Weight: 526.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CC(=O)NC(=N)N[C@H](CC(C)C)C(=O)NCc2ccc(-c3nnn[nH]3)c(F)c2)cc1OC

Standard InChI:  InChI=1S/C25H31FN8O4/c1-14(2)9-19(24(36)28-13-16-5-7-17(18(26)10-16)23-31-33-34-32-23)29-25(27)30-22(35)12-15-6-8-20(37-3)21(11-15)38-4/h5-8,10-11,14,19H,9,12-13H2,1-4H3,(H,28,36)(H3,27,29,30,35)(H,31,32,33,34)/t19-/m1/s1

Standard InChI Key:  DXLIYVPHANGHIL-LJQANCHMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 526.57

Molecular Weight (Monoisotopic): 526.2452

AlogP: 1.94

#Rotatable Bonds: 11

Polar Surface Area: 167.00

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.01

CX Basic pKa: 8.16

CX LogP: 1.42

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.09

References

1. Grädler U, Czodrowski P, Tsaklakidis C, Klein M, Werkmann D, Lindemann S, Maskos K, Leuthner B..  (2014)  Structure-based optimization of non-peptidic Cathepsin D inhibitors.,  24  (17): [PMID:25086681] [10.1016/j.bmcl.2014.07.054]

Source

Source(1):

• Scientific Literature