ID: ALA3321933

Max Phase: Preclinical

Molecular Formula: C28H36N8O4

Molecular Weight: 548.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[nH]3)cc2)cc1OC

Standard InChI:  InChI=1S/C28H36N8O4/c1-39-23-13-10-20(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-6-4-3-5-7-18)27(38)30-17-19-8-11-21(12-9-19)26-33-35-36-34-26/h8-13,15,18,22H,3-7,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/m1/s1

Standard InChI Key:  AEWGFSGAPHPPHI-JOCHJYFZSA-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: 548.65

Molecular Weight (Monoisotopic): 548.2860

AlogP: 2.72

#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: 4.29

CX Basic pKa: 8.28

CX LogP: 2.15

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.80

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