ID: ALA5290707

Max Phase: Preclinical

Molecular Formula: C30H30N6O4

Molecular Weight: 538.61

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N(Cc1ccccc1)c1nc(NCC(=O)O)c2ncn(Cc3cccc4ccccc34)c2n1

Standard InChI:  InChI=1S/C30H30N6O4/c1-30(2,3)40-29(39)36(17-20-10-5-4-6-11-20)28-33-26(31-16-24(37)38)25-27(34-28)35(19-32-25)18-22-14-9-13-21-12-7-8-15-23(21)22/h4-15,19H,16-18H2,1-3H3,(H,37,38)(H,31,33,34)

Standard InChI Key:  YCXIVXRLWSHQSZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 538.61

Molecular Weight (Monoisotopic): 538.2329

AlogP: 5.47

#Rotatable Bonds: 8

Polar Surface Area: 122.47

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.45

CX Basic pKa: 1.73

CX LogP: 5.20

CX LogD: 1.97

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.01

References

1. Algar S, Martín-Martínez M, González-Muñiz R..  (2021)  Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators.,  211  [PMID:33423841] [10.1016/j.ejmech.2020.113015]

Source

Source(1):

• Scientific Literature