ID: ALA3321940

Max Phase: Preclinical

Molecular Formula: C28H35BrN8O4

Molecular Weight: 627.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Br)c(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(-c3nnn[nH]3)c2)cc1OC

Standard InChI:  InChI=1S/C28H35BrN8O4/c1-40-23-13-20(21(29)15-24(23)41-2)14-25(38)33-28(30)32-22(12-17-7-4-3-5-8-17)27(39)31-16-18-9-6-10-19(11-18)26-34-36-37-35-26/h6,9-11,13,15,17,22H,3-5,7-8,12,14,16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/m1/s1

Standard InChI Key:  CHNKTSAOYXIGRF-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: 627.54

Molecular Weight (Monoisotopic): 626.1965

AlogP: 3.48

#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: 8.05

CX LogP: 2.91

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.86

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