ID: ALA3321937

Max Phase: Preclinical

Molecular Formula: C25H32N8O4

Molecular Weight: 508.58

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H32N8O4/c1-15(2)11-19(24(35)27-14-16-5-8-18(9-6-16)23-30-32-33-31-23)28-25(26)29-22(34)13-17-7-10-20(36-3)21(12-17)37-4/h5-10,12,15,19H,11,13-14H2,1-4H3,(H,27,35)(H3,26,28,29,34)(H,30,31,32,33)/t19-/m1/s1

Standard InChI Key:  GTXOPHNEQAFOSN-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: 508.58

Molecular Weight (Monoisotopic): 508.2547

AlogP: 1.80

#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: 8.25

CX LogP: 1.28

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -0.92

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